Бюллетень науки и практики, 2017, № 6

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№6 2017 г.

http://www.bulletennauki.com

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ISSN 2414-2948

Издательский центр «Наука и практика»
Е. С. Овечкина
№6 (19)

БЮЛЛЕТЕНЬ НАУКИ И ПРАКТИКИ
Научный журнал
Июнь 2017 г.

Издается с декабря 2015 г.
Выходит один раз в месяц

Главный редактор Е. С. Овечкина 

Редакционная коллегия: З. Г. Алиев, К. Анант, Р. Б. Баймахан, В. А. Горшков–Кантакузен, Е. В. Зиновьев,
Л. А. Ибрагимова,
С. Ш. Казданян,
С. В. Коваленко,
Д. Б. Косолапов,
Н. Г. Косолапова,
Н. В. Кузина,

К. И. Курпаяниди, В. С. Ниценко, Ф. Ю. Овечкин (отв. ред.), Г. С. Осипов, Р. Ю. Очеретина, Т. Н. Патрахина,
И. В. Попова, А. В. Родионов, С. К. Салаев, П. Н. Саньков, Е. А. Сибирякова, С. Н. Соколов, С. Ю. Солдатова,
Л. Ю. Уразаева, А. М. Яковлева.

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Бюллетень науки и практики. Электрон. журн. 2017. №6 (19). Режим доступа: http://www.bulletennauki.com

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№6 2017 г.

http://www.bulletennauki.com

3

ISSN 2414-2948 

Publishing center Science and Practice
E. Ovechkina
no. 6 (19)

BULLETIN OF SCIENCE AND PRACTICE
Scientific Journal
June 2017

Published since December 2015
Schedule: monthly

Editor–in–chief E. Ovechkina

Editorial Board: Z. Aliyev, Ch. Ananth, R. Baimakhan, V. Gorshkov–Cantacuzène, L. Ibragimova, S. Kazdanyan,
S. Kovalenko, 
D. Kosolapov, 
N. Kosolapova, 
N. Kuzina,
K. Kurpayanidi,
V. Nitsenko, 
R. Ocheretina, 

F. Ovechkin (executive editor), G. Osipov, T. Patrakhina, I. Popova, S. Salayev, P. Sankov, E. Sibiryakova, S. Sokolov, 
S. Soldatova, A. Rodionov, L. Urazaeva, A. Yakovleva, E. Zinoviev.

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(2017). Bulletin of Science and Practice, (6). Available at: http://www.bulletennauki.com

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№6 2017 г.

http://www.bulletennauki.com

4

СОДЕРЖАНИЕ

Химические науки

1.
Сикачина А. А.
Ингибирование микробиологической сероводородной коррозии 
органическими производными на основе бензолсульфамида
10-23

2.
Сикачина А. А.
Комплексоны в миссии ингибирования микробиологической коррозии, 
вызываемой культурой Desulfovibrio Desulfuricans
24-40

Биологические науки

3.
Дайнеко Н. М., Концевая И. И., Тимофеев С. Ф. 
Динамика численности агрономически ценных групп микроорганизмов 
при возделывании кукурузы на дерново-подзолистой cупесчаной почве
41-47

4.
Полетаева Т. Г., Клеусова Н. А. 
Комплексы гамазовых клещей, обнаруженные в различных биотопах 
Восточного Забайкалья
48-53

5.
Алиев А. Г., Мамедова Н. Т., Мадатова В. М., Бабаева Р. Ю. 
Изменение интенсивности продуктов перекисного окисления липидов у одновременно 
энуклеированных и эпифизэктомированных животных
54-57

6.
Петренко В. М. 
Анатомия сердца у дегу
58-64

7.
Мухаматгареев Р. Р., Погонышева И. А. 
Гендерные особенности мнемических функций организма студентов
65-71

Медицинские науки

8.
Петренко В. М. 
Поджелудочная железа в эмбриогенезе
72-89

9.
Нечайкин А. С.
Эффективность репарантов после пластических операций 
при пролапсе органов малого таза
90-94

10.
Барабанов Р. Е. 
Возможность применения тренажера Фролова для профилактики заболеваний голосового 
аппарата у лиц голосо-речевых профессий
95-103

11.
Нечайкин А. С. 
Влияние олазоля на маточное кровообращение при пролапсе гениталий
104-109

Науки о Земле

12.
Алиев З. Г.
Оценка состояния водных и земельных ресурсов в Азербайджане
110-115

13.
Харламова Н. Ф., Казарцева О. С. 
Построение карты максимальных снегозапасов территории Алтайского края на основе 
ГИС-технологий
116-122

14.
Громов С. В. 
Уровень знаний населения города Нижневартовска о защите от чрезвычайных ситуаций 
природного и техногенного характера
123-129

15.
Журавлева В. В. 
Использование рекультивационных смесей для утилизации отходов нефтедобычи
130-139

16.
Владимиров С. Н., Зайченко Е. Н. 
«Экстремальная архитектура» в обеспечении безопасности и защиты в проектировании
140-144

17.
Ахмадиев Г. М., Фатыхов К. З. 
Экологические основы оценки и прогнозирования жизнеспособности живых организмов 
на урбанизированных территориях России
145-148

18.
Ахмадиев Г. М., Фатыхов К. З. 
Научные основы и принципы оценки и прогнозирования экологической безопасности на 
урбанизированных территориях Республики Татарстан
149-152

Бюллетень науки и практики — Bulletin of Science and Practice

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№6 2017 г.

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Технические науки

19.
Хубаев Г. Н., Велько Н. Э. 
Сравнительный анализ функциональной полноты информационных систем 
для поиска и аренды жилья
153-158

20.
Кушнир В. Г., Гаврилов Н. В., Ким С. А. 
Изменение конструкции измельчителя-кормораздатчика
159-165

21.
Ахмадиев Г. М., Фатыхов К. З. 
Характеристика установки и устройства для углубленной переработки 
углеводородного сырья
166-169

22.
Шаропова М. А., Рустамов С. У.
Влияние технологических процессов строительного производства 
на окружающую среду
170-173

23.
Шарипов Б. А., Холиков Д. У. Алимардонов А. Б.
Солнечная энергетика в Таджикистане
174-179

24.
Шарипов Б. А., Холиков Д. У. Алимардонов А. Б.
Использование солнечной энергии
180-185

25.
Алексеев Н. В. 
Краудфандинговые платформы как способ реализации своих инициатив 
в виртуальной среде
186-193

Экономические науки

26.
Хубаев Г. Н., Широбокова С. Н., Бабеев М. С. 
Процессно-статистический подход к оценке ресурсоемкости процессов бухгалтерского 
учета в высшем учебном заведении
194-210

27.
Зайнутдинов Ш. Н., Нуримбетов Р. И., Калмуратов Б. С. 
Методика создания экономических индустриальных зон в регионе
211-215

28.
Милета В. И., Друзенко М. А. 
Роль информационных ресурсов и коммуникаций в производственном процессе 
предприятий агропромышленного комплекса
216-224

29.
Горин Е. А. 
К вопросу о структуре петербургского судостроения
225-230

30.
Ларин С. Н. 
Жилищно-коммунальные услуги: специфические свойства и экономическая сущность
231-238

31.
Бикалова Н. А., Коробко А. С., Константинова Е. А. 
Валютные интервенции. Как центральный банк участвует 
в преодолении экономического кризиса в России
239-244

32.
Эгамов Б. Н. 
Региональные особенности промышленной политики в Узбекистане
245-248

Философские науки

33.
Пыжова О. В. 
Русский склад ума в философских воззрениях И. П. Павлова
249-254

34.
Петрова С. И. 
О смысле и значении категории «потребность»
255-259

35.
Петров И. Ф. 
Принцип дифференцированного подхода и удовлетворение 
культурных потребностей личности
260-264

Юридические науки

36.
Адаева О. В., Коптева К. В. 
Правовое воспитание как общегосударственная задача 
в современном российском обществе
265-269

37.
Абраров И. И., Кузнецов И. А. 
Статус депутата Государственной Думы и члена Совета Федерации

270-275

38.
Телегина Е. Г., Екимова О. В. 
Проблемы правоприменительной практики в вопросах квалификации преступлений 
против безопасности движения и эксплуатации транспорта
276-285

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№6 2017 г.

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6

39.
Худойкина Т. В., Лаврушкина А. А. 
Институт третейского разбирательства в обновленном формате
286-289

40.
Минстер М. В. 
Современные тенденции развития криминальной субкультуры и ее негативное 
воздействие на преступность несовершеннолетних
290-299

41.
Якушкин С. А.
Преимущества принципа субъективного вменения вины в уголовном праве
300-303

42.
Солдаткина Р. Н. 
Преимущества применения альтернативных форм разрешения 
правовых споров и конфликтов
304-307

43.
Климкина Ю. А. 
Институт эмансипации несовершеннолетних: плюсы и минусы
308-310

Педагогические науки

44.
Асадуллина Г. Р. 
Технологии формирования семейных ценностей и осознанного отношения 
к созданию семьи среди молодежи
311-315

45.
Мартын И. А., Гонтюрев А. В. 
Формирование мотивации к занятиям физической культурой и спортом у студенческой 
молодежи
316-319

46.
Кыштообаева Ч. А. 
Внутрипредметные связи курса геометрии в средней школе
320-326

Психологические науки

47.
Казданян С. Ш., Захарян А. В. 
Психологический климат как фактор эффективной команды и как индикатор оценки ее 
эффективности
327-333

48.
Мезяная К. Н., Кореневский К. М. 
Анализ методов психологического воздействия на детей в социальных сетях
334-341

Филологические науки

49.
Насруллаева Н. З. 
Функционирование английских гендерно маркированных фразеологизмов в 
художественной литературе
342-348

50.
Баранова А. Р., Астафьев А. М., Корчагин Е. С. 
Нейросетевые механизмы перевода и их значения
349-352

51.
Иванова Д. Н., Донченко Е. Н. 
Продуктивные модели словообразования (на примере неологизмов в английском языке)
353-358

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№6 2017 г.

http://www.bulletennauki.com

7

TABLE OF CONTENTS

Chemical sciences

1.
Sikachina A. 
Study of sulfonamides (used as corrosion inhibitors) for possibility to adsorption on steel
10-23

2.
Sikachina A. 
Polyaminipolyphosрнonates and polyaminopolycarbonoates (that are chelators) in mission of 
inhibiting of microbiological corrosion with Desulfovibrio desulfuricans
24-40

Biological sciences

3.
Daineko N., Kontsevaya I., Timofeev S. 
Dynamics of the quantity of agronomically valuable groups of microorganisms during 
cultivation of maize on sod-podzolic sandy loam soil.
41-47

4.
Poletayeva T., Kleusova N. 
Complexes of Gamasid mites detected in various biotopes of Eastern Transbaikalia
48-53

5.
Aliyev A., Mamedova N., Madatova V., Babayeva R. 
The change in the intensity of products of lipid peroxidation have simultaneously enucleation 
and epiphysectomical animals.
54-57

6.
Petrenko V. 
Anatomy of heart in degus
58-64

7.
Mukhamatgareev R., Pogonysheva I. 
Gender features of the students organism mnemonic functions
65-71

Medical sciences

8.
Petrenko V. 
Pancreas in embryogenesis
72-89

9.
Nechaikin A. 
Efficiency of reparents after plastic operations under the prolapsus pelvic organs
90-94

10.
Barabanov R. 
Possibility of application of Frolov fuller for prevention of diseases of voice apparatus at 
persons of voice-speech professions
95-103

11.
Nechaikin A. 
Effect of olazolum on uterine circulation under the genital prolapse
104-109

Sciences about the Earth

12.
Aliyev Z. 
Assessment of the state of water and land resources in Azerbaijan
110-115

13.
Kharlamova N., Kazartseva O. 
Mapping the maximum snow reserves in the Altai Region using GIS technologies
116-122

14.
Gromov S. 
Knowledge level of the Nizhnevartovsk citizens about protection from emergency situations of 
natural and technogenic character
123-129

15.
Zhuravleva V. 
Use of reconstructive mixtures for the disposal of waste oil production
130-139

16.
Vladimirov S., Zaichenko E. 
Extreme architecture in safety and protection in design
140-144

17.
Akhmadiev G., Fatykhov K. 
Ecological bases of estimation and prediction of the life of living organisms on urbanized 
territories of Russia
145-148

18.
Akhmadiev G., Fatykhov K. 
Scientific foundations and principles of estimation and prediction of environmental safety in 
urbanized territories of the Republic of Tatarstan.
149-152

Technical sciences

19.
Khubaev G., Velko N. 
Comparative analysis of the functional plenitude of information systems for searching and 
rental of property
153-158

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20.
Kushnir V., Gavrilov N., Kim S. 
Change of desigu of the shredder-distributor
159-165

21.
Akhmadiev G., Fatykhov K. 
Characteristics of the installation and devices for deep processing of hydrocarbon raw 
materials
166-169

22.
Sharopova M., Rustamov S.
Peculiarities of the processes of combustion of solid low-cort fuel in the topous space
170-173

23.
Sharipov B., Kholiqov J., Alimardonov A.
Solar energy in Tajikistan
174-179

24.
Sharipov B., Kholiqov J., Alimardonov A.
Use of solar energy
180-185

25.
Alekseev N. 
Crowd-hosting platforms on the Internet as a method of implementation of its initiatives 
in the virtual environment
186-193

Economic sciences

26.
Khubaev G., Shirobokova S., Babеev M. 
Process-statistical approach to estimation of resourceability of accounting processes in the 
higher educational institution
194-210

27.
Zainutdinov Sh., Nurimbetov R., Kalmuratov B. 
Creation methodology of economic industrial areas in the region
211-215

28.
Mileta V., Druzenko M. 
The role of information resources and communications 
in the production process of agricultural enterprises
216-224

29.
Gorin E. 
To the question about St. Petersburg shipbuilding structure
225-230

30.
Larin S. 
Housing and utility services: specific properties and economic essence
231-238

31.
Bikalova N., Korobko A., Konstantinova E. 
Currency interventions. How the Central Bank participates
in overcoming the economic crisis in Russia
239-244

32.
Egamov B. 
Regional features of industrial policy in Uzbekistan
245-248

Philosophical sciences

33.
Pyzhova O. 
Russian mind in philosophical views by I. P. Pavlov
249-254

34.
Petrova S. 
About the meaning and significance of the category demand
255-259

35.
Petrov I. 
The principle of differentiation and addressing the cultural needs of the individual
260-264

Juridical sciences

36.
Аdaeva O., Kopteva K. 
Legal education as a national in the country in the modern Russian society
265-269

37.
Abrarov I., Kuznetsov I. 
The status of the deputy of the State Duma and a member of the Federation Council

270-275

38.
Telegina E., Yekimova O. 
Problems of law enforcement practice in matters of qualification of crimes against traffic 
safety and transport operation

276-285

39.
Khudoikina T., Lavrushkina A. 
Institute of the arbitrary revenue in the updated format
286-289

40.
Minster M. 
Modern trends of development of criminal subculture and its negative impact 
on juvenile delinquency
290-299

41.
Yakushkin S. 
The advantages of the principle of subjective imputation of guilt in criminal law
300-303

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42.
Soldatkina R. 
Advantages of application the alternative forms resolution of legal disputes and conflicts
304-307

43.
Klimkina Yu. 
Underage persons emancipation institute: pluses and minuses
308-310

Pedagogical sciences

44.
Asadullina G. 
Formation technologies of family values and a conscious relationship
to create a family among young people
311-315

45.
Martyn I., Gontyurev A. 
Formation of motivation to lessons by physical culture and sports in students
316-319

46.
Kyshtoobaeva Ch. 
Intra-subject relations of geometry course in high school
320-326

Psychological science

47.
Kazdanyan S., Zakharyan A. 
Psychological climate as a factor in effective teams and as an indicator of its effectiveness
327-333

48.
Mezyanaya K., Korenevskii K. 
Analysis of methods of psychological impact on children in social networks
334-341

Philological sciences

49.
Nasrullaeva N. 
Functioning of English genderly marked phraseologisms in the belle-lettre style literature
342-348

50.
Baranova A., Astafiev A., Korchagin E. 
Artificial neural networks and translation
349-352

51.
Ivanova D., Donchenko E. 
Productive models of word formation (using the example of neologisms in english)
353-358

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ХИМИЧЕСКИЕ НАУКИ / CHEMICAL SCIENCES

________________________________________________________________________________________________

UDC 627.257:621.3.035.221.727:621.315.617.1

STUDY OF SULFONAMIDES (USED AS CORROSION INHIBITORS) 

FOR POSSIBILITY TO ADSORPTION ON STEEL

ИНГИБИРОВАНИЕ МИКРОБИОЛОГИЧЕСКОЙ СЕРОВОДОРОДНОЙ 

КОРРОЗИИ ОРГАНИЧЕСКИМИ ПРОИЗВОДНЫМИ НА ОСНОВЕ 

БЕНЗОЛСУЛЬФАМИДА

©Sikachina A.

SPIN-code: 8133-3363

ORCID: 0000-0002-0695-1750

Immanuel Kant Baltic Federal University

Kaliningrad, Russia, sikachina@list.ru

©Сикачина А. А.

SPIN-код: 8133-3363

Балтийский федеральный университет им. И. Канта

г. Калининград, Россия, sikachina@list.ru

Abstract. In this paper, the process of adsorption of organic compounds of the sulfоnamides 

class on iron (available in 97% of St3 steel) is modeled using the HyperChem package version 8.0.7 
using the semi–empirical ZINDO / 1 method. The structures of sulfonamides for the study were 
chosen so that the sequential complication of the molecular structure could be traced. Such an 
approach, as will be shown below, accurately reflects the process of corrosion protection with 
bacterial content by chemisorption of an organic compound on the metal surface to form a complex 
compound. In the course of the study, the compositions of the complexes obtained, the energies of 
the boundary orbitals, and a graph depicting the dependence of the charge density on the iron atom 
on the component of the corrosion rate that is due to chemisorption effects were obtained and 
analyzed. On the graph there are equations of lines.

Аннотация.
В публикуемой работе представлен смоделированный посредством 

квантовохимического пакета HyperChem версии 8.0.7 используя полуэмпирический метод 
ZINDO/1 процесс адсорбции органических соединений класса сульфаниламидов, на железе 
(имеющегося в стали Ст3 в количестве 97%). Структуры сульфаниламидов для исследования 
были выбраны так, чтобы прослеживалось последовательное усложнение молекулярной 
структуры. Такой подход, как будет показано далее, с высокой точностью отражает процесс 
защиты от коррозии с бактериальным контентом путем хемосорбции органического 
соединения на поверхности металла с образованием комплексного соединения. В процессе 
исследования были получены и проанализированы: составы полученных комплексов, 
энергии граничных орбиталей, график, отображающий зависимость плотности заряда, 
приходящегося на
атом железа, от той составляющей скорости коррозии, которая 

обусловлена хемосорбционными эффектами. На графике показаны уравнения прямых.

Keywords:
sulfonamides, corrosion
rate, sulfate–reducing
bacteria, hydrogen
sulfide

corrosion, chemical adsorption, St3 steel, iron, partial effective charges, molecule rigidity, 
electronegativity of the molecule, global electrophilicity of the molecule, composition of complex
compounds.

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Ключевые слова:
сульфаниламиды, 
скорость 
коррозии, 
сульфатредуцирующие 

бактерии, сероводородная коррозия, химическая адсорбция, сталь Ст3, железо, парциальные 
эффективные заряды, жесткость молекулы, электроотрицательность молекулы, глобальная 
электрофильность молекулы, состав комплексных соединений.

Systematization of data on the inhibitory effect of various SMs (this is the test compound) 

allowed many scientists (both Soviet–Russian and foreign) to reveal many patterns in the structure 
of the compound that give it properties that inhibit hydrogen sulphide corrosion. First of all, such a 
property depends on the presence of heteroatoms in the structure of SM, since the deposition of free 
electron pairs allows such compounds to dose the electron density to unfilled d–orbital of the metal 
(in the case of mild steel, these sublevels are 3d), giving surface complexes that to some extent 
inhibit Cathodic and anodic reaction of electrochemical corrosion involving hydrogen sulphide. As 
a consequence, a decrease in the corrosion rate should be observed. In our study, such hetero–atoms 
are nitrogen, oxygen, sulfur, the former having a smaller electronegativity, which is regarded in [1, 
8, 13] as a good and useful feature.

Unlike chelating agents (for example, EDTA), for which only chemisorption inhibitory 

microbiological corrosion action was described by outside authors, there is colossal evidence for 
their benzene sulfonamide derivatives specifically for their antimicrobial activity (as studies of the 
1930s on the inhibition of streptococcus, gonococcus, meningococcus, pneumococcus, 
Staphylococcus, E. coli, etc., and a study of a decrease in the titer of nonpathogenic sulfate–
reducing bacteria, performed in the Kaliningrad State University (Kaliningrad, Russian Federation) 
in 2004) [22]. In contrast to chelating agents (for example, EDTA) for which the chemisorption 
inhibiting microbiological corrosion action depends on the presence of heteroatoms and (in part) on 
the chelating effect, for the benzenesulfonamide derivatives, the inhibitory bacterial titre depends on 
the presence of the amino group (or amino group derivatives which generate, during hydrolysis, the 
amino group) in the 4-position of cycle A (view further in the text).

The scientific novelty of the study is a departure from the cluster modeling technology and the

attraction of a more informative approximation of the donor–acceptor interaction of SM with iron
atoms (which is a good approximation, since 97% of iron is present in St3S steel), so the author
finds the possibility of introducing the concept of " (Feρq is the charge per iron atom (charge
density)), which has the same dimension as the value of the partial effective charge. The author 
believes that this value can become an alternative to the degree of charge transfer ΔN [21]. As will 
be shown later, this SM characteristic is linearly dependent on the corrosion rate in a hydrogen 
sulfide medium with the presence of sulfate–reducing bacteria cells. Thus, it is possible to detect the 
most important centers of chemical adsorption, as will be shown later also.

Methods

A variety of microbiological corrosion system. 
In the article investigated the heterogeneous thermodynamic system of closed type “St3S+ 

sulfate–reducing bacteria cells”. Samples of steel were parameters 20×50×1 mm.

Using organic inhibitors and their method of application in the corrosion system
Five representatives of the sulfonamide class were selected on the basis of a sequential 

complication of their structure compared with the “original” (SM 1). The corrosion rate data were 
taken from [22] for 5 representatives of the sulfonamide class, acting as inhibitors of hydrogen 
sulfide corrosion, added at a concentration of 1, 2, 10 mmol / l contained in a closed system (this is 
a tube with a volume of 0.9 L) Liquid sterile de–oxygenated medium Postgate “B” (Table 1).

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Table 1.

USEFUL OF ORGANIC COMPOUND FOR INHIBITORS

Abbreviation of 

inhibitor

Structural formulas with numbered (according 
to the author, not according to IUPAC) assumed 

adsorption centers

Preferred IUPAC 
name of inhibitor

Molecular 

weight

SM 1
Benzene
sulfonamide
157,1

SM 2

4-amino-N
(cyclopenta-2,4
dien-1
yl)benzene-1sulfonamide

236.3

SM 3

Acetyl[(4aminobenze
ne)sulfonyl]aza
nide

213.2

SM 4

2-({4
[(cyclopenta-1,3
dien-1
yl)sulfamo
yl]phenyl}carbamoyl)benzoic

acid

384.4

SM 5

4-{[(4ethylcyclopenta1,3-dien-1yl)azanidyl]sulfonyl}aniline

263.3

These SMs were synthesized at the Department of Organic Chemistry of Tambov State 

University (Tambov, Russian Federation) with guidance of Professor Sergey M. Beloglazov.

The technology of experiment
The technology of carrying out a numerical experiment consisted in setting the limiting 

number of iron atoms, which was considered to be their number a, when the number b of zero 
atoms was transferred from (a + b) of given iron atoms. Then it was assumed that the donor 
capabilities of SM were exhausted. The plane of neutral iron atoms specified by the user of 
HyperChem was 1,2 A away from the SM plane with the expectation that the program produced 
fewer iterations, which provides the necessary accuracy. The equation for the electrophilic reaction 
was as follows: xFe0 + SM Y = Fex ← [SMY]. The latter according to the generally accepted 
classification should be classified as complex, since there is a presence of donor–acceptor 

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interactions, where the iron atoms are acceptors, which in this connection are negatively charged. 
Along the length of “Fe–heteroatom” bond was taken into account within the 2,50 angstroms (A).

The technology of quantum chemical calculations
The data was calculated using HyperChem 8.0.7. The determination of the quantum chemical 

descriptors was carried out in two stages: by optimizing the geometry by the molecular mechanics 
method: first MM +, and then OPLS. The actual calculation was carried out within the framework 
of ZINDO / 1 [2, 10]. When specifying the source structure, the mesomeric effect of the SM chain 
was taken into account in the job–file. It follows from Table 1 that the cyclic conglomerate formed 
by carbon atoms 11–14 in SM 4 and SM 5 enters the global chain of mesomerism (in contrast to 
that in SM 2, so we can conclude that the structures and properties of SM 2 and SM 3. Although,
the anion center in the structure of SM 3 debunks the illusion). The following descriptors of the 
electron structure were monitored: charges on the heteroatoms of metalloids (according to R. 
Mulliken), the energy of the boundary orbitals, and also the composition of the resulting 
compounds of the Fex ← [SM Y] type, where SM acts as a ligand. The values of the quantum–
chemical descriptors will be presented and discussed below.

Results and discussion

The generated results are summarized in Table 2. The values of the stiffness of the molecules 

η, of the electronegativity (chemical potential of the molecule) χ, of the global electrophilicity IE
will be calculated from the formulas [16–18].

Table 2. 

THE VALUES OF THE CALCULATED QUANTUM–CHEMICAL DESCRIPTORS

OF MOLECULES OF SULFONAMIDES AND COMPLEX COMPOUNDS BASED ON THEM

Codes of inhibitors
SM 1
SM 2
SM 3
SM 4
SM 5

1
2
3
4
5
6

η
15,324
13,602
12,396
9,248
10,909

χ
1,672
0,957
−4,327
−0,548
−5,291

IE
0,0912
0,0337
0,755
0,0162
1,283

Partial effective 
charges on atoms

qS = 0,560
1qN=−0,338
1qN= −0,344
16qО= −0,145
8qN = −0,427

7qО= −0,408
qS=0,534
qS= 0,477
1qN= −0,238
qS = 0,473

6qО = −0,419
7qО=−0,419
6qО= −0,480
qS= 0,548
7qО = −0,476

8qN= −0,306
6qО=−0,431
7qО= −0,481
7qО= −0,415
6qО= −0,475

8qN=−0,234
8qN= −0,420
6qО= −0,420
1qN= −0,345

9qО = −0,554
8qN= −0,224

Composition of 

adsorption 
complexes

Fe10← SM1
Fe15← SM2
Na+Fe18←SM3 —
Fe19← SM4
Na+Fe19← SM5—

η
5,621
5,013
5,379
6,099
6,113

χ
5,055
5,481
2,208
4,855
2,063

IE
2,273
3,004
0,453
1,932
0,348

Partial effective 
charges on atoms

qS = 0,766
1qN=−0,136
1qN= −0,109
16qО = −0,029
саqN = −0,038

7qО= −0,029
qS=0,785
qS= 0,782
1qN = −0,127
qS = 0,800

6qО = −0,036
7qО=−0,040
6qО= −0,033
qS=0,765
1qО = −0,035

8qN= −0,111
6qО=−0,069
7qО= −0,020
7qО =−0,015
2qО= −0,033

8qN=−0,076
8qN= −0,028
6qО =−0,057
бqN= −0,133

9qО = −0,083
8qN =−0,034

Feρq
−0,296
−0,397
−0,300
−0,445
−0,398

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The studied molecules belong to the class of rigid reagents, with a hard–to–polarize electron 

pair at the HOMO [4, 11, 12].

Adsorption compounds are soft reagents according to the Pearson’s theory, this property is 

attached to adsorbed iron atoms. Also, in the formation of these complexes, there is a sharp increase 
in the electronegativity χ and the global electrophilicity IE (except for SM 5 and SM 3). In SM 5 and 
SM 3, IE declines, this occurs in SM 5 most dramatically. In SM 5, a less powerful anionic center, 
since the delocalization of the electron density from this anion center proceeds both to the 4sulfonyl}aniline ring and to 4-ethylcyclopenta-1,3-dien-1-yl. In SM 3, delocalization is one–sided, 
only 4-aminobenzene)sulfonyl, therefore, in the presence of SM 3, the corrosion rate decreases 
approximately as in the presence of SM 1. In SM 4, the anion center on the 21O and 22O atoms does 
not appear to prevents the inhibition of corrosion, since its area is small compared to the area of a 
large SM 4. Also, the benzene ring C (also in conjugation with an electron–withdrawing group of 

16O) effectively delocalizes the anionic center. In SM 2, there is no anionic center and the electron

pair strength at 8N in the group of atoms
is the same as in the group of atoms

(SM 5). This explains the same charge density at the iron atom.

In the case of SM 1 (there is no 
anionic center) and SM 3 is the electron 

pair strength at 8N in the group of atoms and is the same as in the group of atoms 

N–
H3C

O

CH3

[23]. 

More interesting is the presence of charges on heteroatoms. The charges qS are of interest as a 

characteristic of electrosorption. They are long, their length is over 2.5A. The charges qS are 
positive, when the interaction xFe + SM Y = Fex ← [SM Y] their values increase. This shows that 
they play a role in the process of physical adsorbing, and the growth of charge is explained by the 
outflow of electron density to iron atoms, and then from the benzene ring to sulfur and carbon 
atoms. The growth of the charge in connection with these one–time processes by means of coupling 
through the Sδ+ → Feδ− bonds enhances the electro sorption.

The remaining charges are negative modulo. This is naturally their increase in compounds of 

the composition Fex ← [SM Y], which is explained by the donor–acceptor interaction with iron 
(chemical adsorption) [3, 5–7].

The dependence of the corrosion rate in the inhibitor concentration of 1, 2, 10 mmol / L on the 

charge density on iron Feρq is expressed graphically (using linear trend lines) as follows (see Figure 
1).

If the graphical dependence were parallel, it would mean that there is no chemisorption 

component in the effect of inhibiting microbiological corrosion. It is obvious that at a concentration 
of 1 mmol / L such a dependence is most similar to that at a concentration of 2 mmol / L. A sharper 
increase in density leads to a sharper decrease in the rate of corrosion. At higher concentrations, 
such a relationship persists, but is less pronounced. The dependence of the corrosion rate on the 
charge density on the iron is not lost at an inhibitor concentration of 1 mmol / L, but it can be lost at 
2 and 10 mmol / L in the case of a corrosion rate of 2.5.

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Figure 1. Dependence of corrosion rate and charge density on iron

The mesomeric effect manifests itself over the whole area of the molecule in SM 1, SM 4, SM 

5. In the adsorption complexes Fex ← [SM Y], the electron density cannot “blur” with the same 
ease with which it was in SM Y. Iron atoms ‘sew’ the electron density at fixed places. This explains 
the symmetrical distribution of partial effective charges on heteroatoms, the symmetrical 
distribution of the charges of iron atoms on both sides of the benzene ring and the distances from 
these iron atoms to the benzene ring plane. In the adsorption complexes Fex ← [SM Y] there is a 
coordination number of iron I ... III.

Tables 3–7 describe the structures of the adsorption complexes formed. Obviously, the value 

of Feρq (depending on the structural similarity of the complexes) is dependent on the number of 
iron atoms — for each iron atom, an increase of Feρq by −0,020 on average is necessary. If there is 
an anion center in the structure of SM, the value of Feρq increases by −0,100 on average. Naturally, 
this is an empirical regularity. The magnitudes of the valences indicated in Tables 3–7 are formed 
on the basis of the “joint activity” of the radius of heteroatoms and the strength of the electron 
density of the electron density capable of capturing electron–deficient iron atoms.

Table 3. 

LENGTHS OF DONOR–ACCEPTOR BONDS IN Fe10 ← [SM1]

The charge of a particular iron

atom 

Name of bonds with 

heteroatom

quantum chemically calculated length 

relationships, А

1
2
3

−0,305
Fe–2С
Fe–0С

2,37
2,32

−0,377
Fe–3С
Fe–6O

2,38
2,34

−0,227
Fe–6O
2,27

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End Table 3.

1
2
3

−0,205
Fe–6O
Fe–7О

2,35
2,37

−0,271
Fe–8N
Fe–7О

2,38
2.45

−0,377

Fe–7О
Fe–3C
Fe–6О

2,50
2.41
2.48

−0,426
Fe–3C
Fe–8N

2,42
2,17

−0,394
Fe–7О
Fe–4C

2,45
2,37

−0,573
Fe–A1
2,22

−0,568
Fe–A
2,22

In Fe10 ← [SM1], the greatest contribution to the charge density on the iron atom (hence, to 

inhibition of corrosion) gives 6O, also 7O and 3C. The dentateness of the SM 1 as a ligand over the 
nitrogen atom is II, in total, oxygen atoms are VIII (this is IV for 6O and 7O).

Table 4. 

LENGTHS OF DONOR–ACCEPTOR BONDS IN Fe15 ← [SM 2]

The charge of a particular iron

atom

Name of bonds with 

heteroatom

quantum chemically calculated length 

relationships, А

1
2
3

−0,268
Fe–5С
2,40

−0,199
Fe–5С
Fe–4С

2,49
2,49

−0,318
Fe–1N
2,21

−0,389
Fe–8N
Fe–7О

2,50
2,26

−0,174
Fe–6О
Fe–7О

2,34
2.26

−0,461

Fe–6О
Fe–8N
Fe–11C

2,37
2.34
2.45

−0,296
Fe–12C
2,30

−0,285
Fe–13C
Fe–14C

2,36
2,42

−0.369
Fe–3C
Fe–7О

2.48
2.35

−0.305
Fe–6О
Fe–4C

2.29
2.50

−0.349

Fe–1N
Fe–2C
Fe–8N

2.24
2.42
2.34

1 iron atoms are grouped in 2 mutually parallel planes, which are also parallel to the plane of the 

cycles in the molecules under study, the letters mean: A is a cycle consisting of carbon atoms 2–5, B is a 
cycle of carbon atoms 11–14, C is a ring of carbon atoms 17–20