Бюллетень науки и практики, 2017, № 4

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№4 2017 г.

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ISSN 2414-2948

Издательский центр «Наука и практика»
Е. С. Овечкина
№4 (17)

БЮЛЛЕТЕНЬ НАУКИ И ПРАКТИКИ
Научный журнал
Апрель 2017 г.

Издается с декабря 2015 г.
Выходит один раз в месяц

Главный редактор Е. С. Овечкина 

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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,
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Л. Ю. Уразаева, А. М. Яковлева.

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Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№4 2017 г.

http://www.bulletennauki.com

3

ISSN 2414-2948 

Publishing center “Science and Practice”
E. Ovechkina
no. 4 (17)

BULLETIN OF SCIENCE AND PRACTICE
Scientific Journal
April 2017

Published since December 2015
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L. Urazaeva, A. Yakovleva, E. Zinoviev.

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(2017). Bulletin of Science and Practice, (4). Available at: http://www.bulletennauki.com

Бюллетень науки и практики — Bulletin of Science and Practice

научный журнал (scientific journal)
№4 2017 г.

http://www.bulletennauki.com

4

СОДЕРЖАНИЕ

Химические науки

1.
Сикачина А. А.
Органические соединения как ингибиторы микологической коррозии стали: 
квантовохимическое моделирование ингибиторной защиты…………………………………
10–21

2.
Джаванширова А. А., Искендерова З. И., Маммедов С. Г., Курбанов М. А., Абдуллаев Э. Т.
Численное моделирование радиационно–химических превращений полихлорированных 
бифенилов в растворе гексана, изопропилового спирта и щелочи KOH…………………….
22–29

3.
Владимиров С. Н., Тарчигина Н. Ф.
Исследование оптимальных параметров обезжиривания и травления сверхпроводящих 
материалов…………………………………………………………………………………………
30–38

4.
Шарипов Ш. К., Хужаев П. С., Муродов П. Х.
Исследование и современный способ осветления вод реки Варзоб…………………………...
39–47

Биологические науки

5.
Рогозин М. В. 
Фантомы теорий рубок ухода……………………………………………………………………
48–55

6.
Ахмадиев Г. М. 
Феномен регрессии иммунных функции в период беременности у самок млекопитающих
56–60

7.
Седошкина К. А., Дроздова Е. Л., Николаева С. И., Рысцова E. О. 
Прионные заболевания животных……………………………………………………………….
61–66

8.
Мартын И. А., Мелихов Я. П., Гонтюрев А. В. 
Актуальные вопросы спортивной гигиены……………………………………………………..
67–71

Медицинские науки

9.
Горшков–Кантакузен В. А. 
Рекомендации Европейского кардиологического общества по лечению фибрилляции 
предсердий: что нового в антикоагулянтной терапии?...............................................................
72–75

10.
Петренко В. М. 
О функциональной морфологии организма: система опорных и регуляторных структур 
76–83

11.
Петренко В. М. 
О функциональной морфологии организма: сегментация и компартментализация 
биосистемы………………………………………………………………………………………...
84–91

Сельскохозяйственные науки

12.
Дайнеко Н. М., Концевая И. И., Тимофеев С. Ф. 
Влияние биопрепаратов на продуктивность зеленой массы и зерна кукурузы, 
возделываемой на дерново–подзолистой легкосуглинистой почве…………………………..
92–96

13.
Дайнеко Н. М., Концевая И. И., Тимофеев С. Ф. 
Динамика численности агрономически ценных групп микроорганизмов при возделывании 
кукурузы на дерново–подзолистой легкосуглинистой почве………………………………….
97–102

Технические науки

14.
Кулаков К. О. 
К вопросу надежности определения места судна………………………………………………
103–106

15.
Иванова А. А., Черноморова Т. С. 
Об алгоритме решения задачи развозки и его реализации……………………………………..
107–114

16.
Нараевский О. А., Черноморова Т. С. 
Об оптимальном использовании материала при изготовлении изделий заводом 
металлоконструкций………………………………………………………………………………
115–122

17.
Козлов С. Д., Коридзе В. Г. 
Сравнение отечественных и европейских методов испытаний бетонов на морозостойкость
123–125

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18.
Демиденко Г. Н., Медведев И. В., Сульман М. Г. 
Особенности реализации процедуры аккредитации органов по оценке соответствия в 
национальной системе аккредитации……………………………………………………………
126–129

19.
Хужаев П. С., Шарипов Ш. К. 
Актуальные проблемы при использовании местных тепловых источников энергии……….
130–134

20.
Козлов С. Д., Коридзе В. Г. 
Водостойкие гипсовые вяжущие с применением промышленных отходов………………….
135–138

21.
Стаханова С. И., Золотцева Л. В., Трутнева Н. Е. 
Анализ дефектов, возникающих в готовом изделии из-за несоответствия индивидуальной 
фигуры типовой, и способы их устранения в полуфабрикате…………………………………
139–148

Науки о Земле

22.
Соколов С. Н. 
Картографический анализ интеграционного потенциала экономико–географического 
положения………………………………………………………………………………………….
149–161

23.
Харламова Н. Ф., Казарцева О. С. 
Распределение снегозапасов на территории Алтайского края………………………………..
162–169

24.
Соколов С. С., Сторчак Т. В., Тихомиров Я. Н. 
Разработка информационно–аналитической системы экологического мониторинга для 
слежения за текущим состоянием окружающей среды на территории нефтяных 
месторождений…………………………………………………………………………………….
170–183

25.
Кравченко Р. А., Флорес М. Х. 
Оценка состояния сельскохозяйственных земель на эрозионно опасных склонах в районе 
Алакеса, Эквадор………………………………………………………………………………….
184–187

26.
Гутьеррес И., Сото Дж. М. 
Рациональное использование территории буферной зоны экологического заповедника 
«Эль Анхель», Эквадор…………………………………………………………………………..
188–190

27.
Кравченко Р. А. Флорес Й. Г. Пареха Э. С.
Коллювиальные отложения в оврагах северной части Кито, Эквадор………………………..
191–195

Экономические науки

28.
Борщ Л. М. 
Гипотеза по раскрытию механизма иррациональности и рациональности…………………..
196–206

29.
Залетов Ю. С., Пефтиев В. И. 
Дорожные сборы, взимаемые с грузового автомобильного транспорта как инструмент 
развития транспортной системы ЕАЭС………………………………………………………….
207–212

30.
Сафонова Н. С., Блажевич О. Г. 
Сущность активов и их кругооборот на предприятии………………………………………….
213–227

Социологические науки

31.
Насретдинова Ф. А. 
Формы мониторинга значимых проектов социального партнерства в обществе……………
228–234

32.
Раменский С. Е., Раменская Г. П., Раменская В. С. 
Повышение статуса российских пенсионеров путем привлечения их к
квалифицированному, общественно значимому труду ……………………………………...
235–242

Психологические науки

33.
Якубова Д. М., Усманова Ш. Ш. 
Роль эмоций в жизни пожилых людей………………………………………………………….
243–246

34.
Казданян С. Ш., Полоян Н. А. 
К вопросу о подростковой депрессии…………………………………………………………..
247–252

35.
Крет М. В. 
Социально–психологический анализ методов и технологий обучения иностранному языку 
взрослых и их влияние на успешность обучения иностранному языку………………………
253–272

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Педагогические науки

36.
Мироненкова Н. Н. 
Понятие ценностно–смыслового выбора учащихся……………………………………………
273–278

Философские науки

37.
Баранов Г. В. 
Фактор политологии в информационной культуре……………………………………………
279–286

Исторические науки

38.
Пардаев Т. 
Традиционное ремесленничество: упадок и развитие………………………………………….
287–292

39.
Янгибаева Д. У. 
Библиотека Садри Зия в Институте востоковедения АН Республики Узбекистан: каталог, 
составленный владельцем, состав и судьба коллекции………………………………………..
293–303

Филологические науки

40.
Гинза Д. И., Горбунова В. С. 
Английские заимствования в русском языке……………………………………………………
304–307

Бюллетень науки и практики — Bulletin of Science and Practice

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TABLE OF CONTENTS

Chemical sciences

1.
Sikachina A. 
The organic compounds as inhibitors of fungal corrosion of steel: quantum chemical modeling 
of inhibitor protection……………………………………………………………………………
10–21

2.
Djavanshirova A., Iskenderova Z., Mammedov S., Gurbanov M., Abdullayev E. 
Numerical modeling of radiation–chemical transformations of polychlorinated biphenyles in 
solution of hexane, isopropyl alcohol and alkali KOH…………………………………………..
22–29

3.
Vladimirov S., Tarchigina N. 
Study of optimal parameters of degreasing and etching of superconducting materials………….
30–38

4.
Sharipov Sh., Khuzhaev P., Murodov P. 
Investigation and modern method of lighting water of the Varzob river………………………..
39–47

Biological sciences

5.
Rogozin M. 
Phantoms of theories of thinning forests………………………………………………………...
48–55

6.
Akhmadiev G. 
Regression phenomenon of immune function during pregnancy in female mammals………….
56–60

7.
Sedoshkina, K., Drozdova, E., Nikolayeva, S., Rystsova E. 
Prion diseases animals…………………………………………………………………………...
61–66

8.
Martyn I., Melikhov Ya., Gontyurev A. 
Topical issues of sports hygiene…………………………………………………………………
67–71

Medical sciences

9.
Gorshkov–Cantacuzene V. 
The European society of cardiology guidelines for the management of atrial fibrillation: what’s 
new in anticoagulant therapy? ……………………………………………………………………
72–75

10.
Petrenko V. 
About functional morphology of organism: the system of suppoting and regulating structures...
76–83

11.
Petrenko V. 
About functional morphology of organism: segmentation and compartmentalization 
of biosystem…………………………………………………………………………………….
84–91

Agricultural sciences

12.
Daineko N., Kontsevaya I., Timofeev S. 
Influence of biochemicals on the productivity of maize green mass and grain cultivated on sod–
podzolic light loamy soil……………………………………………………………………
92–96

13.
Daineko N., Kontsevaya I., Timofeev S. 
Dynamics of the quantity of agronomically valuable groups of microorganisms during 
cultivation of maize on sod–podzolic light–clay soil……………………………………………
97–102

Technical science

14.
Kulakov K. 
Reliability in positioning of a vessel……………………………………………………………..
103–106

15.
Ivanova A., Chernomorova T. 
About the algorithm of the solution of the problem carriage and its realization………………...
107–114

16.
Naraevskii О., Chernomorova T. 
On the optimal use of material for manufacturing products by a metal construction plant…….
115–122

17.
Kozlov S., Koridze V. 
Comparison of domestic and European methods of testing concrete for frost resistance………

123–125

18.
Demidenko G., Medvedev I., Sulman M. 
Features of the implementation of accreditation procedures of conformity assessment organs 
in the national accreditation system……………………………………………………………...
126–129

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19.
Khujaev P., Sharipov Sh. 
Current problems in the use of local heat energy sources……………………………………….
130–134

20.
Kozlov S., Koridze V.
Water–resistant gypsum binders with the use of industrial wastes………………………………
135–138

21.
Stakhanova S., Zolottseva L., Trutneva N. 
Analysis of defects in clothes that appear due to the characteristics of individual body shapes...
139–148

Sciences about Earth

22.
Sokolov S. 
Cartographic analysis of the integration potential of geographic position………………………
149–161

23.
Kharlamova N., Kazartseva O. 
Distribution of snow storage in the Altai territory……………………………………………….
162–169

24.
Sokolov S., Storchak Т., Tikhomirov Ya. 
Development of an information and analytical system of environmental monitoring to monitor 
the current state of the environment in the oilfields……………………………...
170–183

25.
Kravchenko R., Flores M. J. 
The characterization of the agricultural lands on the erosion–threatened slopes near Alaquez, 
Ecuador…………………………………………………………………………………………… 184–187

26.
Gutierrez I., Soto Jh. M.  
Sustainable use of the buffer zone of El Angel ecological reserve, Ecuador…………………….
188–190

27.
Kravchenko R.A., Flores  Y. G., Pareja  E. S.
The colluvial deposits in the gullies of the northern part of the Quito Region, Ecuador
191–195

Economic sciences

28.
Borsh L. 
Hypothesis on disclosing the mechanism of irrationality and rationality………………………...
196–206

29.
Zaletov Yu., Peftiev V. 
Road tolls levied on road freight transport as a development tool of transport system in the 
eurasian economic union (EEU)………………………………………………………………….
207–212

30.
Safonova N., Blazhevich O. 
Essence of assets and their circulation in the enterprise………………………………………….
213–227

Sociological sciences

31.
Nasretdinova F. 
The monitoring forms of projects having great importance of social partnership in society…….
228–234

32.
Ramensky S., Ramenskaya G., Ramenskaya V. 
Increase of status of Russian pensioners by attracting them to a qualified, 
publically important work………………………………………………………………………...
235–242

Psychological sciences

33.
Yakubova D., Usmanova Sh. 
The role of emotions in the life of old age people………………………………………………..
243–246

34.
Kazdanyan S., Poloyan N. 
To the question about adolescent depression……………………………………………………..
247–252

35.
Kret M. 
Socio–psychological analysis of metohds of adults’ teaching foreign language and their 
influence upon success of foreign language acquisition………………………………………….
253–272

Pedagogical sciences

36.
Mironenkova N. 
Concept value–sense choice of pupils……………………………………………………………. 273–278

Philosophical sciences

37.
Baranov G. 
Political science factor in information culture……………………………………………………
279–286

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Historical sciences

38.
Pardaev T. 
Traditional handcrafting: falling into decay and developing……………………………………..
287–292

39.
Yangibayeva D. 
Sadri Zia Library at the Institute of Oriental Studies of the Academy of Sciences of the 
Republic of Uzbekistan: catalog compiled by the owner, composition and fate of the collection
293–303

Philological sciences

40.
Ginza D., Gorbunova V. 
The English borrowings in the Russian language………………………………………………...
304–307

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ХИМИЧЕСКИЕ НАУКИ / CHEMICAL SCIENCES

________________________________________________________________________________________________

UDC 627.257:621.3.035.221.727:621.315.617.1

THE ORGANIC COMPOUNDS AS INHIBITORS OF FUNGAL CORROSION

OF STEEL: QUANTUM CHEMICAL MODELING OF INHIBITOR PROTECTION

ОРГАНИЧЕСКИЕ СОЕДИНЕНИЯ КАК ИНГИБИТОРЫ МИКОЛОГИЧЕСКОЙ 

КОРРОЗИИ СТАЛИ: КВАНТОВОХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ 

ИНГИБИТОРНОЙ ЗАЩИТЫ

©Sikachina A.

Immanuel Kant Baltic Federal University

Kaliningrad, Russia, sikachina@list.ru

©Сикачина А. А.

SPIN-код: 8133-3363, ID 803191

Балтийский федеральный университет им. И. Канта

г. Калининград, Россия, sikachina@list.ru

Abstract. In a published scientific article presents modeled using quantum chemistry package 

HyperChem version 8.0.7 using semiempirical method ZINDO/1 the process of adsorption of 
organic sulfur-containing compounds such as iron (available in steel St3S (Poland) in the amount of 
97%). Compare and explain the protective effects of corrosion depending on the extent of cathodic 
polarization of the metal model specimen.

This way with high accuracy reflects the process of corrosion protection with mycological 

content (Penicillium chrysogenum cells) by the chemisorption of organic compounds on the metal 
surface with the formation of complex compounds. Inhibitor protection carried out with a sample of 
the metal cadmium plating protected with a current density of 4 A/dm2. As a comparison, the 
properties and characteristics of some complexes responsible for metal protection, will be referred 
to secondary data obtained from protected metal cadmium plating sample 1–3a/dm2. In the research 
process were obtained and analyzed: the charges on the heteroatoms, the charge density (1 atom of 
iron), the composition of the resulting compounds Fea←[SMY], as well as energy diagrams in the 
formation of the adsorption complex of the studied molecules.

Absolute linear graph type “Z% — Feρq”, so the charge density on the iron is a powerful 

predictive parameter in the mission of inhibitor (at various concentrations) to protect steel from 
corrosion, without the use of a screening method. Knowledge of the partial effective charges of 
helping to determine the most powerful adsorption centers belonging to a specific molecule 
inhibitor. Changing values frontier orbitals helps to assess the stability of the adsorption complex 
inhibitor compounds with metal atoms.

Аннотация. В работе представлен смоделированный при помощи квантовохимического 

пакета HyperChem версии 8.0.7 при помощи полуэмпирического метода ZINDO/1 процесс 
адсорбции органических серосодержащих соединений на железе (имеющемся в стали Ст3 
(точнее марка St3S, Польша) в количестве 97%). В рамках статьи представлено сравнение и 
объяснение защитных эффектов от коррозии в зависимости от степени катодной 
поляризации испытуемого образца металла.

Ингибиторная защита осуществляется в отношении образца, покрытого металлическим 

кадмием, защищенного катодной плотностью тока 4 A/дм2. В качестве сравнения, будут 
отражены «вторичные» данные по защите образца, покрытого металлическим кадмием, 
защищенного катодной плотностью тока 1…3 A/дм2.

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Такой подход, как будет показано далее, с высокой точностью отражает процесс 

защиты от коррозии с микологическим контентом (клетки Penicillium
chrysogenum

Thom (1910)) путем хемосорбции органического соединения на поверхности металла с 
образованием комплексного соединения. В процессе исследования были получены и 
проанализированы: заряды на гетероатомах, плотность заряда (на 1 атом железа), состав 
получившихся соединений Fex [ИМ Y], а также энергетические диаграммы при образовании 
адсорбционного комплекса из исследуемой молекулы.

Keywords: HyperChem, corrosion, Penicillium chrysogenum, adsorption, St3S steel, the 

partial effective charges.

Ключевые слова: HyperChem, скорость коррозии, грибы Penicillium chrysogenum,

адсорбция, сталь Ст3, парциальные эффективные заряды.

Background

Biological damage of the material is any undesirable change in the properties caused by the 

vital activity of organisms. Biological corrosion of metals is a part of the problem of biological 
damage. The most active agents of damage are micro — filamentous fungi and bacteria, which 
accounted for 20% of total damage. Many bacteria and filamentous fungi form in the metabolism of 
ammonia, hydrogen sulfide, and various organic acids, most of which are characterized by high 
corrosion activity. In the process of development of microorganisms, being acceptors on metal 
surfaces, destroy inhibitors that protect the metal, and stimulate its corrosion. Biological corrosion 
of metal products, structures usually occur in moist conditions when dirty. The most active agents 
of bio–corrosion of metals and coatings are fungi [1].

The most promising for the fight against metal corrosion in the presence of filamentous fungi 

the use of organic inhibitors possessing besides biocidal activity. But because of the addiction of 
lower organisms to biocides used for a long time, they need to be updated periodically. Therefore, a 
search of new organic compounds, electrochemical corrosion inhibitors possessing biocidal activity 
at lower organisms.

Not too many microbiological corrosion studies conducted [2, 3]. Many studies have been 

conducted in the Tambov State University and Baltic Federal University (Russia). Corrosion of 
different metals in aggressive acidic, for example, [4–6] and salt [11] medium are investigated a 
very large number of scientists worldwide.

Many of the organic compounds that perform the mission of protecting corrosion [4, 6, 10], 

have been investigated by the approach “structure-property” using the Pearson correlation 
coefficient, for example, [4, 2, 12, 13]. Simulation according reactivity of organic compounds was 
undertaken in the past [14], in particular, the simulation of adsorption on the metal clusters of 
organic compounds described hypothetical cluster where the metal surface [15, 16]. Contributed by 
the author changes in cluster modeling method suggest it is an organic compound adsorption 
capabilities with regard, in particular, to iron, and therefore there is a new value of the “charge 
density on the iron”, i. e. the proportion of the electron density, which passed from the organic 
compound converted for an individual iron atom [17].

Methods

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

nutrient medium of Chapek + Penicillium chrysogenum cells”. Samples of steel were parameters 
20×50×1 mm, and were covered from cadmium sulphate electrolyte of cadmium plating with a 
current cathodic density of 4 A / dm2. Then, with cadmium plated steel samples were made in the 
inoculated nutrient medium of Chapek with Penicillium chrysogenum cells.

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Using organic inhibitors and their method of application in the corrosion system
Study was subjected to the following sulphur–containing compounds (see Table 1).

Table 1.

USEFUL AS INHIBITORS OF ORGANIC COMPOUND

Abbreviation of 

inhibitor
Name
Structural formula
Molecular

weight

SM 1
4-oxo-2-thioоxo-1,3
thiazolidin
133.18

SM 2
10H-dibenzo-[b,e]-1,4
thiazin
199.27

SM 3
1,3,4-thiadiazolidine-2,5
dition

149.91

It’s were introduced into the cadmium plating electrolyte concentrations 1, 2, 5 mmol / l. 

After the passage of the current SM spontaneously built into the electrodeposited cadmium. Such a 
process was invented earlier [3], and was tested for the first time at the Department of Chemistry of 
the Baltic Federal University.

The protective effect against corrosion

Data on corrosion rates obtained with gravimetric analysis, and that were described below. 

These values are as follows

Table 2. 

PROTECTIVE EFFECTS OF CORROSION AT A CURRENT DENSITY 

OF 4 A / DM2 WITH THESE SUBSTANCES

SMY

Concentration of corrosion inhibitors in the microbial system

1 mmol / L
2 mmol / L
5 mmol / L

The protective effect against corrosion, %

SM 1
SM 2
SM 3

74
83
79

78
84
79

79
84
80

Control
77

Technology of experiment

In this work, the data are indicated (see Table 2), which occur when cadmium plating steel 

sample (it is a cathode) at a cathodic current density of 4 A/dm2 inhibitors (Table 1) at 1, 2, 5 mmol 
/ l. The author will also data that appear when cadmium plating of steel samples at the cathode 1 …
3 A/dm2 current density. But these data will lead only to test the hypothesis put forward by the 

S

S
O

H
N

S

N
H

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author, explaining that the protective effect of corrosion to a large extent will depend on the 
stability of ironcomplexes. For the main aspects of the author of the selected value, corresponding 
to an arbitrary value of the current density of 4 A/dm2.

The technology of quantum chemical calculations

The calculation was performed with HyperChem 8.0.7. Software, empirically, the limit was 

set by the number of iron atoms: a number a, when out of (a + b) given iron atoms carrying zero 
charge number b. Then it was assumed that the SM donor possibilities exhausted. Equation 
electrophilic аFe + SMY = Feа←[SM Y], reaction where iron atoms - acceptors, which are charged 
negatively. Finding the values of quantum chemical descriptors held level theory OPLS / АM1 / 
ZINDO / 1. Mesomeric effect was taken into account, which is manifested in different parts of the 
investigated SM. In the following controlled descriptors of electronic structure: charges on 
heteroatoms (by Mulliken), the energy of frontier orbitals (HOMO, LUMO [18], 1LUMO [19] in 
the formation of the adsorption complex of SM Feа←[SMY]), the resulting composition Feа←[SM 
Y], where the SM 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. In the file-job was posted mesomeric effect on the structure of the ion.

Results

The heteroatoms as the adsorption sites
The generated results are summarized in Table 3.

Table 3. 

VALUES OF THE CALCULATED QUANTUM CHEMICAL DESCRIPTORS OF THE 

INVESTIGATED HETEROCYCLES AND COMPLEX COMPOUNDS ON THEIR BASIS

Codes of substances 

Y format

SM 1
SM 2
SM 3

ω
0.163
0.031
0.171

ωS
0.079
0.016
0.077

ωN
0.031
0.005
0.045

Effective charges on heteroatoms
tqS = −0.167
tqS = −0.270
tqS = −0.123

qN= −0.229
qN= −0.236

ΣqN= −0.214
(1,2qN= −0.107)

The composition of the
substance complexes

Fe9←[SM 1]
Fe14←[SM 2]
Fe8←[SM3]

ω
3.989
2.032
2.134

Effective charges on heteroatoms

tqS = 0.318
tqS = 0.259
tqS = 0.329

qN= −0.038
qN= −0.079
ΣqN= −0.081
(1qN= −0.050)
(2qN= −0.031)

Feρq
−0.264
−0.367
−0.299

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The energies of the frontier orbitals
Energy diagram for the аFe + SM Y = Feа←[SM Y] are presented in Figures 1–3:

Figure 1. The change of position of energy levels of HOMO (
), LUMO (
), 1LUMO (
) 

in the formation of the adsorption complex (right) with SM 1 (left).

Figure 2. The change of position of energy levels of HOMO ( 
), LUMO ( ), 1LUMO (
) 

in the formation of the adsorption complex (right) with SM 2 (left).

Figure 3. The change of position of energy levels of HOMO ( 
), LUMO (
), 1LUMO (
) 

in the formation of the adsorption complex (right) with SM 3 (left).

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Discussion of results

Donor activity of heteroatoms
According to Table 1, the energy of LUMO of organic iron–containing complexes is 

correlated with the number of sulfur atoms: the energy is higher, the smaller the number of sulfur 
atoms, with worse electron density is drawn.

In this work tracked donor activity of nitrogen atoms and tiasulfur. This approach is the most 

objective, since such groups are typical for all 3 compounds. 

According to table 1, it is obvious that teaser is a strong donor of electron density. The studied 

compounds can be a number of “SM2-SM 1-SM3”, i. e. the relationship as the size of the molecules 
(the highest donor properties), and the number of sulfur atoms (the more the molecule tiagroup, the 
donor properties worse).

Unlike tiasulfur atoms, the donor properties of the nitrogen atoms do not depend on the size 

of the molecule. So, the donor properties are the most of SM3, where the nitrogen atoms are present 
in the amount of two, but despite this, the total charge on SM of about the same as the rest of the 
molecules (from which it follows that the properties they are similar to the nitrogen atoms of the 2 
other SM). Further they descend in the series “SM 1–SM2”. Apparently, a crucial role is played by 
the pair of nitrogen atom with the other structures. In the case of SM 1 pairing occurs as with 
tiasulfur and ketogroup, while in the case of the SM2 — only with the benzene rings.

The global electrophilicity and the stability of the adsorption iron complexes

Considering the magnitude of the global electrophilicity, it is obvious that such reduction is in 

the number of “SM3–SM 1-SM2”, which likely correlates with the number of sulfur atoms in the 
form of tiagroup. In a series of “SM3- SM 1” fall is not so sharp, since the role of the second atom 
tiosulfur assumes ketogroup, the disappearance of both fragments leads to an almost zero value of 
the global electrophilicity. 

Obviously, the results on the global electrophilicity the most informative. Examining it, it is 

possible to assess the sustainability of ironcomplexes that this work will be done for the first time. 
To review available Figure 4

Figure 4. Effect of organic additives (concentration of 2 mmol / l) on the protective effect (%) 

depending on the current density in the presence with Penicillium chrysogenum.

Figure 4 shows that the decrease in Z% with growth Dk occurs abruptly, only the test series 

shows a very small decrease in a linear Z%. Comparing the magnitude of the protective effect of 
anticorrosive cathodic current density at 1, 2, and 3 A / dm2, there are larger quantities while 
maintaining the overall picture values corrosion protective effects. The visible and concrete (and 

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used almost) Z%, as described in Table 2, is generated by two factors (in addition to the biocide): 
1) the ability to be adsorbed on the surface of the cathodic polarized metal organic inhibitor SM Y 
and 2) resistant Fea←[SM Y]. Power manifestations of these factors depends on the value of Dk. 
When the author of the selected value Dk = 4 A / dm2 (where the nucleophilic properties of the 
sample peak) it is best to adsorb the least electrophilic SM Y, i.e., SM 2. Here, in the most strongly 
established Fe-SM 2 chemisorption communication, providing effective shielding steel sample. The 
percentage of cadmium coatings (because it is thin layer) is not very high. Speed 14Fe + SM 2 = 
Fe14←[SM 2] reaction will be as much as possible.

The stability of the complex at a cathode current density of 4 A / dm2 will be determined by 

susceptibility Fea←[SM Y]to an excess of electron density that best transports Fe14←[SM 2] as 
well. Electrophilic Fe9←[SM 1] is destroyed.

When the value of Dk<4 protective effect up to 90%, this is due to a smaller surplus of 

electron density on the steel cadmium plate. Electrophilic both Fe9←[SM 1] and Fe8←[SM 3] 
preserved better. Nucleophilic sample properties become weaker, so also is weaker will be the 
adsorption of SM 2, but more SM 1 and SM 3, so the most useful effect have connections built into 
electroplating Cd of sulphate electrolyte formed with a smaller cathode current density (1 A / dm2) 
which is actually used in machine-building, shipbuilding, aircraft engine and electronic factories, 
cadmium plating numerous assortment of products [20].

The local electrophilicity and donor abilities of heteroatoms

There is high value of local electrophilicity. These values indicate strong tendency of 

donating electron density on iron. Extremely low values of the local electrophilicity of  SM 2 show 
that the electron pair of the nitrogen atom and the sulphur atom are involved in conjugation with 
benzene rings. Equal to the value of the local sulphur electrophiles of SM 1 and SM 3 show that the 
electron pair of the nitrogen atom and the sulfur atom is equivalent to participate in donating 
electron density.

Energy diagram for the reaction of appearance of iron complexes

According to the Figures 1–3, it is obvious that the pattern of the orbitals of complexes and 

initial SM each other again, full overlay LUMO and 1LUMO is implemented in SM2 and SM3, 
which indicates the aromaticity of these compounds (2 is aromatic due to the presence of benzene 

rings, 3 is in tautomeric equilibrium with 
[19], subject to the Hückel’s rule; due to 

tautomerism the energy levels in Figure 3 below). Apparently, the presence of ketogroup in part 1 
generates a strong separation energies LUMO and 1LUMO. The same factor obviously affects 
neumegen donor properties as complex and original to SM (since the energy of HOMO does not 
change).

The density of the effective charge attributable to the iron atom

The dependence of corrosion rate at concentration of inhibitor 1, 2, 5 mmol/L charge density 

on iron is in Figure 5: