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THE TABLE OF CONTENTS


TABLE OF CONTENTS................................................................................................... 2

INTRODUCTION.........................................................................................................

5

• CHAPTER 1. THE DESCRIPTION OF THE STRUCTURE OF CHEMICAL COMBINATIONS IN

FRAMEWORKS OF QUANTUM AND CLASSICAL THEORIES...................... 11

About 1.1. ORIGINAL POSITIONS of the KVANTOVOMEHANICHESKY

THE APPROACH....................................................................................................... 11

About 1.2. METHOD FUNKTSIONALA of DENSITY........................................ 15

About 1.3. The QUANTUM THEORY of ATOMS In the MOLECULE.......................... 17

About 1.4. CONCEPTS of ELECTRONEGATIVITIES And

INDUCTIVE EFFECT WITHIN THE LIMITS OF THE CLASSICAL

AND QUANTUM THEORIES............................................................................. 22

About 1.5 CORRELATION METHODS of the CLASSICAL

APPROACH SPR (Interrelation structure-property Structure-Property Relationship) 27

• CHAPTER 2. THE TECHNIQUE OF CALCULATIONS AND REPRESENTATION

RESULTS........................................................................................... 32

O 2.1. THE CHOICE OF DESIGN TECHNIQUES OF CHARACTERISTICS elektronyonogo OF THE STRUCTURE OF SULFUR-CONTAINING MOLECULES AND

RADICALS................................................................................................ 32

O 2.2. THE REVIEW OF EXPERIMENTAL DATA OF PROPERTIES

SULFUR-CONTAINING MOLECULES AND RADICALS................................. 33

• CHAPTER 3. KVANTOVO - CHEMICAL STUDYING THE ELECTRON

ACHE STRUCTURES OF ORGANIC AND INORGANIC CONNECTIONS OF POLYVALENT SULFUR............................................................................. 35

About 3.1. The ELECTRONIC. GEOMETRICAL, And SPECTRAL

CHARACTERISTICS SULFUR-CONTAINING MALOATOMNYH MOLECULES AND RADICALS....................................................................................................... 36

■ 3.1.1 Isomerism of molecules and radicals of polyvalent sulphur................ 36

■ 3.1.2. Geometry and oscillatory frequencies of the structural

Isomers CSOK2, CSK4, SO2K2и their radicals (CSOK) *, (CSK3) * and (SO2K) *. 37

■ 3.1.3. An electronic structure of isomers CSOK2, CSK4, SO2K2

And their radicals (CSOK) *, (CSK3) * and (SO2K) *............................................................................................. 42

o 3.2. THE ELECTRONIC STRUCTURE OF THE SULFUR-CONTAINING

MOLECULES AND RADICALS.......................................................................... 51

■ 3.2.1. Inductive influence of various sulphur-containing groups

On charges of fragments in hydrocarbon chains in molecules and radicals U-Alk-CSOK, U-Alk-CSK3, U-Alk-SO2K, SH - (CH2) n-SK, U-U - (CSO) *, n-n - (CS) *K2,

U-U-U - (CSO) Kи ^AlkA ^)*:........................................................................................................................... 51

— Influence of sulphur-containing fragments on a charge of groups in

Isomers n-Alk-CSOH..........................................................................................

51

— Influence of sulphur-containing fragments on a charge of groups in isomers U-Alk-SO2H 55

— Influence of sulphur-containing fragments on a charge of groups in isomers U-Alk-CSH3 59

— Influence of sulphur-containing fragments on a charge of groups in molecules ditiolov 61

— Influence of sulphur-containing fragments on a charge of groups, reference of spin density in radicals

U-U - (CSO) * and U-U - (CH-CSOH) *..................................................................... 62

— Influence of sulphur-containing fragments on a charge of groups, reference of spin density in radicals U-U - (CSH2) *............................................................................ 69

— Influence of sulphur-containing fragments on a charge of groups, reference of spin density in radicals U-U - (SO2) *.............................................................................. 72

■ 3.2.2. Laws of change of full energy in isomers

U-Alk-CSOK, U-Alk-CSK3, U-Alk-SO2K, SH - (CH2) n-SK, U-U - (CSO) *, U-U - (CSK2) *, U-U - (CH-CSOK) * and U-U - ^)*... 77

■ 3.2.3 Volumes of groups in U-Alk-CSOK, U-Alk-CSK3, U-Alk-SO2K,

SH - (CH2) n-SK, U-U - (CSO) *, U-U - (CSK2) *, U-U - (CH-CSOK) * and w-Alk-CS ^) * 88
About 3.3. The CONFORMATIONAL ANALYSIS of the SULFUR-CONTAINING

ORGANIC MOLECULES AND RADICALS.................................. 97

■ 3.3.1. Rotation around С-S communications in molecules

Thiols and ditiolov............................................................................................... 98

— Internal rotation in 1-p-propiltiole....................... 98

— Internal rotation in 1,2-etilditiole...................... 100

— Internal rotation in 1,3-propilditiole................. 102

■ 3.3.2. Internal rotation around S-S communications in n-propiltiale....... 105

■ 3.3.3. Rotation in small molecules and radicals

tiokarbonovyh acids....................................................................................... 109

— Conformational research tiolnoj and

tionnoj thioacetic acid forms................................................................. 109

— Internal rotation studying nearby S-S communications

In a radical tiomasljanoj acids................................ 112

■ 3.3.4. Internal rotation in methine-propyl-sulfine............. 114

■ 3.3.5. Studying of a conformational variety

Isomers СНз-CSOH.......................................................................................... 115

• CHAPTER 4. ELECTRONEGATIVITY STUDYING

AND INDUCTIVE EFFECTS OF NUCLEAR GROUPS IN CONNECTIONS OF POLYVALENT SULFUR........................................................................... 118

About 4.1. ALGORITHM of DRAWING up of the SCALE

ELECTRONEGATIVITIES OF GROUPS.................................................... 118

About 4.2. The ANALYSIS of ELECTRONEGATIVITIES of GROUPS

IN MALOATOMNYH MOLECULES AND RADICALS OF POLYVALENT SULFUR 120

About 4.3. The SCALE of ELECTRONEGATIVITIES of GROUPS of ORGANIC MOLECULES of POLYVALENT SULFUR............................................................. 127

About 4.4. The SCALE of ELECTRONEGATIVITIES of GROUPS of ORGANIC RADICALS of POLYVALENT SULFUR................................................ 129

About 4.5. The GENERAL SCALE of ELECTRONEGATIVITIES of GROUPS..... 130

About 4.6 CRITERIA of SHIPPING of GROUPS ORGANIC

MOLECULES AND RADICALS OF POLYVALENT SULFUR............................. 131

• THE CONCLUSION...................................................................................... 133

• THE LITERATURE LIST..................................................................... 135

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A source: Rusakova Natalia Petrovna. QUANTUM-CHEMICAL STUDY OF THE ELECTRONIC STRUCTURE OF SERO-CONTAINING MOLECULES AND RADICALS. DISSERTATION for the degree of Candidate of Chemical Sciences. Tver - 2015. 2015
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