| Preface |
|
xi | |
|
Part I Quantum-Chemical Calculation Of Chemical Compounds, Synthesized by Laureates of Nobel Prize |
|
|
1 | (14) |
|
Chapter 1 Geometrical and Electronic Structure of Molecule Vitamin "B2" by Method MNDO (Nobel Prize 1937, Paul Karrer) |
|
|
3 | (4) |
|
|
|
|
|
|
|
|
|
Chapter 2 Geometrical and Electronic Structure of Molecule Vitamin "E" by Method MNDO (Nobel Prize 1937, Paul Karrer) |
|
|
7 | (4) |
|
|
|
|
|
|
|
|
|
|
|
Chapter 3 Geometrical and Electronic Structure of Molecule Cyclohexane by Method Ab Initio (Odd Hassel, Nobel Prize 1969 year) |
|
|
11 | (4) |
|
|
|
|
|
|
|
Part II Quantum-Chemical Calculation Of Cellulose |
|
|
15 | (6) |
|
Chapter 4 Geometrical and Electronic Structure of Molecule Mononitrocellulose by Method MNDO |
|
|
17 | (4) |
|
|
|
|
|
Part III Quantum-Chemical Calculation Of Medical Products |
|
|
21 | (32) |
|
Chapter 5 Quantum-Chemical Research of the Mechanism of Synthesis of 5-acetyloxymethyl-2-chlorineo-5-ethyl-1,2,3-dioxaphosphorynane |
|
|
23 | (12) |
|
|
|
|
|
|
|
|
|
|
|
Chapter 6 Quantum-Chemical Research of the Mechanism of Synthesis of 2,2-Bi-(O-Acetyloxymethyl)- 1-O-Acetylbutanol |
|
|
35 | (14) |
|
|
|
|
|
|
|
|
|
|
|
Chapter 7 Estimation of Acid Force of Components of Synthesis of 2,2-Bi-(O-Acetyloxymethyl) -1-O-Acetylbutanol |
|
|
49 | (4) |
|
|
|
|
|
|
|
|
|
|
|
Part IV Quantum-Chemical Calculation Of Jet Engine Fuels |
|
|
53 | (6) |
|
Chapter 8 Geometrical and Electronic Structure of Molecule Hydrogen by Method Ab Initio |
|
|
55 | (2) |
|
|
|
|
|
|
|
Chapter 9 Geometrical and Electronic Structure of Molecule Hydrazine by Method Ab Initio |
|
|
57 | (2) |
|
|
|
|
|
|
|
Part V Quantum-Chemical Calculation In Biochemistry |
|
|
59 | (10) |
|
Chapter 10 Geometrical and Electronic Structure of Molecule ATP (adenosine triphosphate) by Method Ab Initio |
|
|
61 | (4) |
|
|
|
|
|
|
|
|
|
Chapter 11 Geometrical and Electronic Structure of Molecule Uracil |
|
|
65 | (4) |
|
|
|
|
|
|
|
|
|
Part VI Quantum-Chemical Calculation of Linear Olefins of Cationic Polymerization By Method Ab Initio |
|
|
69 | (10) |
|
Chapter 12 Geometrical and Electronic Structure of Molecule Hexene-1 by Method Ab Initio |
|
|
71 | (4) |
|
|
|
|
|
|
|
Chapter 13 Geometrical and Electronic Structure of Molecule Hepten-1 by Method Ab Initio |
|
|
75 | (4) |
|
|
|
|
|
|
|
Part VII Quantum-Chemical Calculation Of Linear Olefins by Method MNDO |
|
|
79 | (10) |
|
Chapter 14 Geometrical and Electronic Structure of Molecule Hexene-1 by Method MNDO |
|
|
81 | (4) |
|
|
|
|
|
|
|
Chapter 15 Geometrical and Electronic Structure of Molecule Heptene-1 by Method MNDO |
|
|
85 | (4) |
|
|
|
|
|
|
|
Part VIII Quantum-Chemical Calculation Of Linear Olefins Of Cationic Polymerization, Branched Out In A-position in Relation to Double Bond by Method Ab Initio |
|
|
89 | (6) |
|
Chapter 16 Geometrical and Electronic Structure of Molecule 3-methylbutene-1 by Method Ab Initio |
|
|
91 | (4) |
|
|
|
|
|
Part IX Quantum-Chemical Calculation Of Linear Monomers, Branched Out in A-position In Relation To Double Bond By Method Mndo |
|
|
95 | (6) |
|
Chapter 17 Geometrical and Electronic Structure of Molecule 3-methylbutene-1 by Method MNDO |
|
|
97 | (4) |
|
|
|
|
|
Part X Quantum-Chemical Calculation Of Linear Monomers, Branched Out In B-Position In Relation To Double Bond By Method Mndo |
|
|
101 | (14) |
|
Chapter 18 Geometrical and Electronic Structure of Molecule 4,4-dimethylpentene-1 by Method MNDO |
|
|
103 | (4) |
|
|
|
|
|
Chapter 19 Geometrical and Electronic Structure of Molecule 4-methylhexene-1 by Method MNDO |
|
|
107 | (4) |
|
|
|
|
|
Chapter 20 Geometrical and Electronic Structure of Molecule 4-methylpentene-1 by Method MNDO |
|
|
111 | (4) |
|
|
|
|
|
Part XI Quantum-Chemical Calculation of Isoolefins by Method Ab Initio |
|
|
115 | (10) |
|
Chapter 21 Geometrical and Electronic Structure of Molecule 2-methylbutene-2 by Method Ab Initio |
|
|
117 | (4) |
|
|
|
|
|
Chapter 22 Geometrical and Electronic Structure of Molecule 2-methylpentene-1 by Method Ab Initio |
|
|
121 | (4) |
|
|
|
|
|
Part XII Quantum-Chemical Calculation Of Isoolefins By Method MNDO |
|
|
125 | (10) |
|
Chapter 23 Geometrical and Electronic Structure of Molecule 2-methylbutene-2 by Method MNDO |
|
|
127 | (4) |
|
|
|
|
|
Chapter 24 Geometrical and Electronic Structure of Molecule 2-methylpentene-1 by Method MNDO |
|
|
131 | (4) |
|
|
|
|
|
Part XIII Quantum-Chemical Calculation of Dienes And Trienes By Method Ab Initio |
|
|
135 | (18) |
|
Chapter 25 Geometrical and Electronic Structure of Molecule Trans, Trans-hexadiene-2,4 by Method Ab Initio |
|
|
137 | (4) |
|
|
|
|
|
Chapter 26 Geometrical and Electronic Structure of Molecule Cis, Trans-hexadiene-2,4 by Method Ab Initio |
|
|
141 | (4) |
|
|
|
|
|
Chapter 27 Geometrical and Electronic Structure of Molecule Cis, Cis-Hexadiene-2,4 by Method Ab Initio |
|
|
145 | (4) |
|
|
|
|
|
Chapter 28 Geometrical and Electronic Structure of Molecule Trans-2-methylpentadiene-1,3 by Method Ab Initio |
|
|
149 | (4) |
|
|
|
|
|
Part XIV Quantum-Chemical Calculation Of Dienes And Trienes By Method MNDO |
|
|
153 | (22) |
|
Chapter 29 Geometrical and Electronic Structure of Molecule Trans, Trans-Hexadiene-2,4 by Method MNDO |
|
|
155 | (4) |
|
|
|
|
|
Chapter 30 Geometrical and Electronic Structure of Molecule Cis, Trans-Hexadiene-2,4 by Method MNDO |
|
|
159 | (4) |
|
|
|
|
|
Chapter 31 Geometrical and Electronic Structure of Molecule Cis, Cis-hexadiene-2,4 by Method MNDO |
|
|
163 | (4) |
|
|
|
|
|
Chapter 32 Geometrical and Electronic Structure of Molecule Trans-2-methylpentadiene-1,3 by Method MNDO |
|
|
167 | (4) |
|
|
|
|
|
Chapter 33 Geometrical and Electronic Structure of Molecule Trans-3-methylpentadien-1,3 by Method MNDO |
|
|
171 | (4) |
|
|
|
|
|
Part XV Styrene And Its Derivations |
|
|
175 | (20) |
|
Chapter 34 Geometrical and Electronic Structure of Molecule Some Styrenes by Method MNDO |
|
|
177 | (6) |
|
|
|
|
|
Chapter 35 Geometrical and Electronic Structure of Molecule M-nitrostyrene by Method Ab Initio |
|
|
183 | (4) |
|
|
|
|
|
Chapter 36 Geometrical and Electronic Structure of Molecule Trans-β-propylstyrene by Method MNDO |
|
|
187 | (4) |
|
|
|
|
|
Chapter 37 Geometrical and Electronic Structure of Molecule Cis-p-metoxi-β-methylstyrene by Method MNDO |
|
|
191 | (4) |
|
|
|
|
|
Part XVI Indene And Its Derivations |
|
|
195 | (10) |
|
Chapter 38 Geometrical and Electronic Structure of Molecule Brompropilinden by Method MNDO |
|
|
197 | (4) |
|
|
|
|
|
Chapter 39 Geometrical and Electronic Structure of Molecule Bromindene by Method MNDO |
|
|
201 | (4) |
|
|
|
|
|
Part XVII Bicyclic Olefins |
|
|
205 | (18) |
|
Chapter 40 Geometrical and Electronic Structure of Molecule 2-Isopropenilbicyclo[ 2,2,1] heptene-5 by Method Ab Initio |
|
|
207 | (4) |
|
|
|
|
|
Chapter 41 Geometrical and Electronic Structure of Molecule 2-vinylbicyclo[ 2,2,1]heptene-2 by Method Ab Initio |
|
|
211 | (4) |
|
|
|
|
|
Chapter 42 Geometrical and Electronic Structure of Molecule bicyclo[ 2,2,1]heptdiene-2,5 by Method Ab Initio |
|
|
215 | (4) |
|
|
|
|
|
Chapter 43 Geometrical and Electronic Structure of Molecule 2-methylenebicyclo[ 2,2,1] heptene-5 by Method Ab Initio |
|
|
219 | (4) |
|
|
|
|
|
Part XVIII Compound With Small Cycles |
|
|
223 | (10) |
|
Chapter 44 Geometrical and Electronic Structure of Molecule isopropylcyclopropane by Method Ab Initio |
|
|
225 | (4) |
|
|
|
|
|
|
|
Chapter 45 Geometrical and Electronic Structure of Molecule P-propylcyclopropan by Method Ab Initio |
|
|
229 | (4) |
|
|
|
|
|
|
| About the Editors |
|
233 | (2) |
| Index |
|
235 | |
Lisainfo e-raamatute kohta