Бюллетень науки и практики, 2017, № 7

Бюллетень науки и практики — Bulletin of Science and Practice

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ISSN 2414-2948 

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Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№7 2017 г.

http://www.bulletennauki.com

4

СОДЕРЖАНИЕ

Химические науки

1.
Сикачина А. А.
Продукты конденсации тиомочевины и янтарной и кротоновой кислот (уреиды) 
как ингибиторы микробиологической коррозии стали: моделирование адсорбции
8-21

Биологические науки

2.
Концевая И. И., Жадько С. В. 
Влияние тидиазурона на морфогенез листовых эксплантов
22-27

Медицинские науки

3.
Петренко В. М. 
Эмбриогенальный морфогенез кишечных ворсинок
28-44

4.
Маймерова Г. Ш., Ашералиев М. Е., Кондратьева Е. И. 
Бронхиальная астма у детей в условиях стационара в Кыргызской республике 
(прогнозирование исходов и течения)
45-50

Науки о Земле

5.
Алиев З. Г. 
Исследование почвенной эрозии по определению степени потенциальных опасностей 
горно-коричневых почв Куба-Хачмазской зоны Азербайджана
51-58

Технические науки

6.
Хубаев Г. Н. 
Методы формирования согласованного коллективного выбора в процессе экспертизы
(на примере ранжирования способов решения сложных проблем)
59-77

7.
Лосев А. С. 
Статистическая оценка параметра периодичности модели 
зональной дезинтеграции горных пород
78-82

8.
Хубаев Г. Н., Велько Н. Э. 
Оценка статистических характеристик затрат времени пользователя на работу 
с веб-ориентированными информационными системами для поиска и аренды жилья
83-92

Экономические науки

9.
Багдасарян Н. А.
«Инновационное развитие»: анализ понятия и уточнение определения
93-100

10.
Байхонов Б.
Перспективы деятельности отраслей экономики Республики Узбекистан
101-106

11.
Отажанов У.
Теоретические и методические основы применения инструмента ценных бумаг
в условиях модернизации и диверсификации экономики
107-113

12.
Синенко В. А. 
Основные направления деятельности при ведении государственного земельного надзора 
на территории Московской области
114-119

13.
РЕТРАКЦИЯ Бикалова Н. А., Гагишвили Э. Г., Григорьянц Т. А. 
Характер экономических отношений России с МВФ
120-130

14.
Сиваш О. С. 
Особенности развития инвестиционного процесса в Республике Крым
131-137

Исторические науки

15.
Богданова А. А., Торгашев А. В. 
Деятельность А. З. Валиди в Центральной Азии в начале 20-х годов XX в.
138-143

16.
Семенова Н. Л. 
Материалы делопроизводства о положении башкир Оренбургского края в середине XIX в.
144-148

Философские науки

17.
Саутбаева С. Б. 
Духовная модернизация - основа развития Казахстана
149-153

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№7 2017 г.

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5

Юридические науки

18.
Худойкина Т. В., Кожевникова Е. И. 
Роль юридической клиники как способа практического обучения студентов-юристов

154-156

Педагогические науки

19.
Шангина Е. И. 
Концепция управления качеством подготовки инженерных кадров
157-162

20.
Ёкубова Д. М., Усманова Ш. Ш., Кушакова Н. И. 
Профессиональная подготовка как основа качества будущих специалистов
163-168

Психологические науки

21.
Балакшина Е. В. 
Проблема исследования Я-концепции педагога дошкольного образования в контексте 
профессиональной адаптации
169-173

22.
Зольбинова С. Э., Бакунина С. В., Пюрбеев Н. С., Можаров Н. С. 
Представление о психических расстройствах и отношение 
к психиатрии населения г. Волгограда
174-177

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№7 2017 г.

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6

TABLE OF CONTENTS

Chemical sciences

1.
Sikachina A. 
Quantum chemical modeling of adsorption of thiourea derivatives, that used as inhibitors of 
microbiological corrosion on the iron of St3s grade of steel
8-21

Biological sciences

2.
Kontsevaya I., Zhadko S.
Influence of thidiazuron on morphogenesis of leaf explants 
of Betula pubescens Ehrh. in culture in vitro
22-27

Medical sciences

3.
Petrenko V. 
Embryonal morphogenesis of intestinal villi
28-44

4.
Maimerova G., Asheraliev M., Kondratieva E. 
Bronchial asthma in children under conditions of stationary in the Kyrgyz Republic 
(forecasting outcomes and course)
45-50

Sciences about the Earth

5.
Aliyev Z. 
Soil erosion research on determining the extent of the potential dangers 
of mountain-brown soils of the Quba-Khachmaz zone of Azebajdzhan
51-58

Technical sciences

6.
Khubaev G. 
Methods of forming the agreed collective choice in the expertise process (on an example of 
ranking methods of solving complex problems)
59-77

7.
Losev A. 
Statistical evaluation of the periodicity parameter the model of zonal disintegration rocks
78-82

8.
Khubaev G., Velko N. 
Estimation of statistical characteristics of expenditures of the user’s time for working with 
web-oriented information systems for searching and rental of property
83-92

Economic sciences

9.
Bagdasaryan N. 
Innovative development: analysis of concept and determination of definitions
93-100

10.
Baikhonov B. 
Branches activity prospects of economy in the Republic of Uzbekistan
101-106

11.
Otajanov U. 
Theoretical and methodical bases of the securities instrument application in the modernization 
and diversification conditions of the economy
107-113

12.
Sinenko V. 
Main directions of activity under conduct of state land oversight 
on the territory of Moscow region
114-119

13.
Bikalova N., Gagishvili E., Grigoryants T. 
The nature of the economic relations between Russia and the IMF
120-130

14.
Sivash O.
Features of development of investment process in the Republic of Crimea
131-137

Historical sciences

15.
Bogdanova A., Torgashev A. 
Activity A. Z. Validi in Central Asia in the early 20s of the twentieth century
138-143

16.
Semyonova N. 
Office materials about the Bashkirs position of the Orenburg province 
in the middle of the XIX century
144-148

Philosophical sciences

17.
Sautbayeva S. 
Spiritual modernization - the basis for the development of Kazakhstan
149-153

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
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7

Juridical sciences

18.
Khudoikina T., Kozhevnikova E.
The role of the legal clinics as a way of practical training of law students

154-156

Pedagogical sciences

19.
Shangina E. 
Concept of quality management training of engineers
157-162

20.
Yokubova D., Usmanova Sh., Kushakova N.  
Professional training as a basis of quality of future specialists
163-168

Psychological science

21.
Balakshina E. 
Problem of an I-concept research of the preschool teacher 
in the professional adaptation context
169-173

22.
Zolbinova S., Bakunina S., Pyurbeev N., Mozharov N. 
Concept of mental disorders and attitudes towards psychiatry in the Volgograd population
174-177

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
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8

ХИМИЧЕСКИЕ НАУКИ / CHEMICAL SCIENCES

________________________________________________________________________________________________

UDC 627.257:621.3.035.221.727:621.315.617.1

QUANTUM CHEMICAL MODELING OF ADSORPTION OF THIOUREA 

DERIVATIVES, THAT USED AS INHIBITORS OF MICROBIOLOGICAL CORROSION 

ON THE IRON OF ST3S GRADE OF STEEL

ПРОДУКТЫ КОНДЕНСАЦИИ ТИОМОЧЕВИНЫ И ЯНТАРНОЙ И КРОТОНОВОЙ 
КИСЛОТ (УРЕИДЫ) КАК ИНГИБИТОРЫ МИКРОБИОЛОГИЧЕСКОЙ КОРРОЗИИ 

СТАЛИ: МОДЕЛИРОВАНИЕ АДСОРБЦИИ

©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, ORCID: 0000-0002-0695-1750

Балтийский федеральный университет им. И. Канта

г. Калининград, Россия, sikachina@list.ru

Abstract. In the published work, the process of adsorption of organic derivatives of thiourea 

and dicarboxylic acids (thiourea class) modeled with semi-empirical ZINDO / 1, on iron (97% in 
steel St3, Poland) is presented. The structures of “thiourea” 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, reflects with high accuracy the process of protection against corrosion with bacterial 
content by chemisorption of an organic compound on the metal surface with the formation of a 
complex compound. In the course of the study, the following compositions were obtained and 
analyzed: the compositions of the complexes obtained, global and local electro–filter values, a 
graph showing the dependence of the local electrophilicity of an arbitrary heteroatom taken by the 
author. The graph shows the equations of the obtained lines.

Аннотация.
В публикуемой работе представлен смоделированный посредством 

полуэмпирического ZINDO/1 процесс адсорбции органических производных тиомочевины и 
дикарбоновых кислот (класса уреидов), на железе (имеющегося в стали Ст3 в количестве 
97%). Структуры уреидов 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, глобальных и локальных величин 
электрофильности, график, отображающий зависимость локальной электрофильности 
произвольно взятого автором гетероатома. На графике показаны уравнения полученных
прямых.

Keywords: thiourea derivatives, ureids, corrosion rate, sulfate–reducing bacteria, hydrogen

sulfide
corrosion, chemical
adsorption, St3
steel, iron, partial
effective
charges, global

electrophilicity of the molecule, complex substances.

Бюллетень науки и практики — Bulletin of Science and Practice

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9

Ключевые слова: уреиды, органические производные дикарбоновых кислот, скорость 

коррозии, 
сульфатредуцирующие 
бактерии, 
сероводородная 
коррозия, 
химическая 

адсорбция, 
сталь 
Ст3, 
железо, 
парциальные 
эффективные 
заряды, 
глобальная 

электрофильность молекулы, комплексные соединения.

The economic and environmental damage from corrosion in industry is associated with high 

metal intensity of equipment and the presence of highly aggressive media [1–4]. An effective 
method of protection in such environments is the use of corrosion inhibitors [5–6], the synthesis of 
new forms of which is continuously expanding, [7], as the requirements of industrial companies are 
tightened to high efficiency at low concentrations (100 ... 200 mg / L). This research is a 
contribution to the development of the search for organic compounds that can act as corrosion 
inhibitors, which is currently being conducted not so much through screening, but also by involving 
more and more aspects of the numerical experiment, the most recent of which is the quantum 
chemical modeling of the adsorption of an organic compound on a metal [7–11]. The author 
attempts to achieve this by searching for a relationship between the protective effect of corrosion 
and the values of the quantum chemical descriptors of adsorption complexes resulting from the 
donor-acceptor interaction of the organic compound with iron atoms, which provides a predictive 
basis for preliminary studies of the organic compound as a corrosion inhibitor.

A large amount of data on the inhibition of corrosion with the help of the derivatives of 

thiourea (U Y) is not present. In a number of works it is proposed to use thiourea and its derivatives 
as inhibitors of acid and hydrogen sulfide corrosion of steel [12–13]. In aqueous media, thiourea at 
a concentration of 0.03 ... 5.0 mmol / L slows down the cathodic reaction (at lower thiourea 
concentrations) and anode (at higher thiourea concentrations) on carbon steel. However, it was 
shown in [14] that the introduction of thiourea into acidic chloride media can cause an increase in 
the flux of hydrogen diffusion into carbon steel, which can lead to hydrogen brittleness of the metal.

Effective corrosion inhibitors added to gasolines and distillate fuels are mixed salts of 

carboxylic acids. Corrosion slows the formation of rust by adding an oil–soluble inhibitor, the 
lithium salt of alkyl– or alkenylsuccinic acid, to lubricating oils. As magnesium–soluble inhibitors, 
magnesium salts of organic acids have also been studied [15].

Methods

A variety of microbiological corrosion system

In the article investigated the heterogeneous thermodynamic system of closed type 

“St3S/breeding ground of Postgate “B” class + Desulfovibrio desulfuricans сells”. Samples of steel 
were parameters 20×50×1 mm. Samples of steel were taken from one batch, which guaranteed them 
the same chemical composition [16]. 

Using organic inhibitors and their method of application in the corrosion system

3 representatives of the “thiourea” class were selected. 3 representatives act 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).

The protective effect against corrosion

The protective effect against microbiological corrosion (Z%) was published in [17–18],

calculated by gravimetric method, mentioned in many works, including [19–22], therefore the 
inhibitory effect of these compounds has been proven. According to [22], the above structure was a 
structural series of molecules. 

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
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10

Table 1. 

THE STRUCTURES OF THE MOLECULES OF THE INVESTIGATED INHIBITORS AND THE 

NUMBERING OF THE ASSUMED ADSORPTION CENTERS

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

U1

2-sulfanylidene
2,3,4,7
tetrahydro-1H
1,3-diazepine-4,7
dione

157.1

U2
2-sulfanylidene1,3-diazepane
4,7-dione

236.3

U3

4-(acetyloxy)-3
[(4,7-dioxo
4,5,6,7
tetrahydro-1H1,3-diazepin-2
yl)sulfanyl]phenyl 

acetate

213.2

The technology of quantum chemical calculations

The quantum chemical experiment was carried out with HyperChem 8.0.7, using the built-in 

visualization tools.

The scientific novelty of the study is the application of a more informative approximation of 

the donor–acceptor interaction of the U Y with iron atoms aFe0 + U Y = Fea ← [U Y] (the support 
and the base were the Lewis representations, from which it follows that the U Y is the Lewis base, 
and the iron atom is Lewis acid). The calculation was performed using HyperChem 8.0.7. Software, 
empirically, the limit was set by the number of iron atoms: number a, when out of (a + b) given by 
HyperChem-user iron atoms carrying zero charge number b. The plane of neutral iron atoms 
specified by HyperChem-user was 1.2 A (angstroms) away from the U Y plane with the expectation 
that the program produced fewer iterations, which provides the necessary accuracy. Then it was 
assumed that the U Y donor possibilities are exhausted. Equation electrophilic aFe0 + U Y = [U 
Y]→Fea reaction, where iron atoms are acceptors, which are charged negatively. Finding the values 
of quantum chemical descriptors held level theory MM+, OPLS / PM3 / ZINDO / 1 [14, 16, 23]. 
OPLS most accurately reflects non-covalent interactions, while the two-dimensional structure given 
by the researcher, consisting of a molecule of the inhibitor and iron atoms lying in one plane, turns 
into a three-dimensional one. Mesomeric effect was taken into account, which is manifested in 
different parts of the investigated U Y. In the following controlled descriptors of electronic 
structure: charges on heteroatoms (by Mulliken) will be calculated as Σq, i. e. charges on the same 
arrangement of atoms will be summarized as a result of a high degree of symmetry of the test 
running, the energy frontier orbitals, the resulting composition [U Y] → Feа, where the U Y acts as 
a ligand. Based on these characteristics will be calculated from the data file. out: the charge density 
on the iron (1 atom of Fe), global and local electrophilicity, consider the complex structure. Along 
the length of “Fe-heteroatom” bond taken into account within the 2.50 A.

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Software was computed: charges on heteroatoms through the analysis of Mulliken 

populations, the energy of boundary orbitals (the author did not set the goal of mapping and 
reviewing software–calculated content). Of these, global and local electrophilicity values of both 
“thiourea” and thiourea complexes based on “thiourea” (ω, ώ) were derived. Local electrophilicity, 
calculated due to the symmetry of compounds, with preliminary summation of charges on 
symmetrically located heteroatoms, but also you will see the values of local electrophilicities in 
terms of 1 heteroatom, on the basis of which comparisons will be made (Figure 1–3).

Results and discussion

Properties of the general molecular structure

The simplest formulas for “thiourea” and obtained ironcomplexes, and shortened encodings 

and global electrophilicity too are shown in Table 2.

Table 2. 

DESCRIPTORS OF AN INTEGRAL MOLECULE

Code of
inhibitor 

ironcomplexes

Formulas

of ironcomplexes

Global 
electrophilicity

Code of
inhibitor 

Formulas
of inhibitor

Global 

electrophilicity

Fea ←[U1]
Fe9←С4Н4О2N2S
3.450
U1
С4Н4О2N2S
1.863

Fea ←[U2] 
Fe8 ←С4Н6О2N2S
1.959
U2
С4Н6О2N2S
1.767

Fea ←[U3]
Fe14 ←С14Н14О6N2S
1.857
U3
С14Н14О6N2S
1.972

The donor properties of heteroatoms are reflected by the global and local electrophilicity 

values. From the presented Figures, it is obvious that the magnitude of the global electrophilicity 
(ω) of the U Y under consideration falls in the series U3–U1–U2. There is a drop in the number of 
electrons that can be attached to the metal surface, the number of multiple bonds decreases, which 
explains why the number of adsorbed iron atoms decreases with decreasing number of conjugated 
bonds. ώ decreases in the series U1–U2–U3.

The protective effect, manifested by iron complexes of “thiourea”, decreases in the series Fe14

← [U3], Fe8 ← [U2], Fe9 ← [U1]. On the one hand, the high protective effect of Fe14 ← [U3] is 
due to the large number of iron atoms reacted with the large molecule U3. On the other hand, in the 
series of iron complexes Fe14 ← [U3], Fe8 ← [U2], Fe9 ← [U1], the Fukui function (FF) falls, 
characterizing the change in global electrophilicity (this is U3FFω = 1.587, U2FFω = 0.192, U1FFω = 
−0.115, respectively). This illustrates the strength of donor–acceptor “Fe-heteroatom”, since the 
largest value of FFω shows the highest strength of donor–acceptor bonds.

Values of local electrophilicity of heteroatoms of molecular structure

The adsorption process directly depends on the local electrophilicity. The Figures 1–3 reflects 

the local electrophilicity values due to the total charges on the symmetrically arranged atoms of the 
thiourea fragment (ΣUΔqE) and the hydroquinone fragment (ΣHΔqE), where Е is any heteroatom.

The change in the magnitude of local electrophilicity during complexation (angles with the abscissa 
axis)

It is obvious from the Figures 1–3 that the more the values of the local electrophilicity of 

different heteroatoms differ from each other (in the iron complex or in the initial substance) and the 
smaller the change in these values during the chemisorption, the larger is the Z% value.

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Figure 1. Values of local electrophilicity of heteroatoms in C4H4O2N2S (from the left side) 
and in Fe9 ← C4H4O2N2S (from the right side) and its changes in the chemisorption process

Figure 2. Values of local electrophilicity of heteroatoms in С4Н6О2N2S (from the left side) 
and in Fe8 ← С4Н6О2N2S (from the right side) and its changes in the chemisorption process

Figure 3. Values of local electrophilicity of heteroatoms in С14Н14О6N2S (from the left side) 
and in Fe14 ← С14Н14О6N2S (from the right side) and its changes in the chemisorption process

Основной

Основной

Основной

Основной

Основной

Основной

ω or ώ 

Аtoms

UΔqN
UΔqО
UΔqS

Основной

Основной

Основной

Основной

Основной
Основной

ω or ώ 

Аtoms

UΔqN
UΔqО
UΔqS

Основной
Основной

Основной
Основной

-Основной
-Основной

Основной
Основной

ω or ώ 

Аtoms

UΔqN
UΔqО
UΔqS
НΔqО

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Values of local electrophilicity

Two phenomena contribute to the value of the index of local electrophilicity (Figures 1–3): 

the thiourea structure and the depth of the electron density transition along the “Fe-heteroatom”
bonds, which is determined by the value of the Fukui function, which all the more strongly the 
thiourea heteroatom performs a donor activity on a specific iron atom, increasing the charge on the 
heteroatom. Thus, in U1, the distribution of local electrophilicity values is ωUΔqS — ωUΔqО —
ωUΔqN. 

The volume of sulfur can take electrons from the metal thickness, promoting its ionization 

(short Fe–S bonds), so the maximum protective effect at the highest concentration does not exceed 
43%.

Therefore, the main adsorption centers are oxygen and nitrogen atoms. This can be explained 

by the presence of mesomeric effect in the whole chain (by the benzene principle), and a large 
electron density flows from the whole molecule to oxygen atoms. Further, from the oxygen atoms 
of the ketogroups, the electron density is doped to the metal (the value of FF is the highest, 
therefore, ωΣUΔqO is high).

In the structurally similar to U2 (and also in U3 including the substituent bonded through the 

sulfur bridge) the following: ωUΔqN — ωUΔqO — ωUΔqS. The electrophilicity of sulfur is lowered, 
and the protective effect reaches 54%. In U2, unlike U1, 5C-6C bond is single, and the mesomeric 
effect can manifest only on a part of the molecule. Then the critical value in the process of 
chemisorption has a nitrogen atom as less electronegative, therefore the highest value of ωUΔqN is 
high, since the value of the Fukui function is large in connection with the strong donation of the 
electron density to the iron atom. In U3, the decrease in the magnitude of the local electrophilicity 
of the sulfur atom is expressed most sharply: the sulfur atom donates its electron density and 
facilitates the outflow of the latter from the thiourea fragment to the hydroquinone fragment. The 
same applies to the atoms 7O and 8O. The values of the local electrophilicity indices are extremely 
low (ωUΔqS = −0.574 and ωΣHΔqО = 0.305) — their participation in the aFe0 + U Y = Fea ← [U Y] 
reaction is indirect through the mutual influence of atoms in the molecule.

There is also a tendency towards enolization, while a less electronegative nitrogen atom better 

densifies the electron density on the metal orbital, and on the oxygen atom there can be some 
positive charge that contributes to the electro–sorption on the metal. This inclination is higher on 
U2 than on U1.

Analyzing the values of local electrophilicity, in the molecule U3, most likely, the electron 

density flows from the substituent (hydroquinone fragment) to the main chain (thiourea), since the 
calculated ωΣHΔqO is strongly reduced. This can be the result of two simultaneous reactions: the 
first is aFe0 + U Y = Fea ← [U Y], and the second is the non-covalent interaction of the substituent 
with the iron atoms.

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Figure 4. Graphical dependence of the type “ΣUΔqE — Z%” and the corresponding equations of the 

computer-generated trend lines

Graphic dependence of the protective effect against corrosion on the heteroatom parameter

The relationship between the local electrophilicity of the sulfur atom (ωUΔqS or shorter than ω

(S)) and Z% is as follows

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

component in the effect of inhibiting microbiological corrosion.

According to Figure 4 (with linear trend lines generated by the computer, with the applied 

equations of such), the protective effect of corrosion grows the more, the lower ωUΔqS. This 
phenomenon manifests itself starting with Z% = 20 at the lowest taken concentration and ending at 
Z% = 31, etc. Electrophilicity, while this should decrease (which proves the participation of this 
atom in the process of chemisorption). The smaller the concentration of the inhibitor, the stronger 
the local electrophilicity of the sulfur atom will decrease, which is the key to manifesting a high 
protective effect. In case of occurrence of Z% = 31%, 41%, 51% ωUΔqS is a zero value. This 
obviously occurs because the sulfur atom is practically not involved in connection with iron atoms 
at the indicated Z% values. After Z% = 31%, 41%, 51%, the further increment of Z% can be only 
when the nucleophilicity of the sulfur atom increases, i. e. the decisive role in the mission of 
inhibitor protection begins to have electrosorption.

The structures of adsorption complexes, on which the inhibitory properties depend

The structure of the donor and acceptor complexes (by the example of donor and acceptor 

bonds) is shown in Tables 3–5.