Table of Contents
Preface xi
Part I Quantum-chemical Calculation of Chemical Compounds, Synthesized by Laureates of Nobel Prize 1
Chapter 1 Geometrical and Electronic Structure of Molecule Vitamin "B2" by Method MNDO (Nobel Prize 1937, Paul Karrer) V. A. Babkin D. S. Andreev E. S. Titova G. E. Zaikov 3
Chapter 2 Geometrical and Electronic Structure of Molecule Vitamin "E" by Method MNDO (Nobel Prize 1937, Paul Karrer) V. A. Babkin D. S. Andreev V. Yu. Dmitriev E. S Titova G. E. Zaikov 7
Chapter 3 Geometrical and Electronic Structure of Molecule Cyclohexane by Method Ab Initio(Odd Hassel, Nobel Prize 1969 year) V. A. Babkin V. Yu. Dmitriev G. E. Zaikov 11
Part II Quantum-Chemical Calculation of Cellulose 15
Chapter 4 Geometrical and Electronic Structure of Molecule Mononitrocellulose by Method MNDO V. A. Babkin A. B. Tsykanov 17
Part III Quantum-Chemical Calculation of Medical Products 21
Chapter 5 Quantum-Chemical Research of the Mechanism of Synthesis of 5-acetyloxymemyl-2-cUorineo-5-ethyl-l,2,3-dioxaphosphorynane V. A. Babkin V. Yu. Dmitriev G. A. Savin E. S. Titova G. E. Zaikov 23
Chapter 6 Quantum-Chemical Research of the Mechanism of Synthesis of 2,2-Bi-(O-Acetyloxymethyl)- 1-O-Acetylbutanol V. A. Babkin V. Yu. Dmitriev G. A. Savin E. S. Titova G. E. Zaikov 35
Chapter 7 Estimation of Acid Force of Components of Synthesis of 2,2-Bi-(O- Acetyloxymethyl) -1-O-Acetylbutanol V. A. Babkin V. Yu. Dmitriev G. A. Savin E. S. Titova G. E. Zaikov 49
Part IV Quantum-Chemical Calculation of Jet Engine Fuels 53
Chapter 8 Geometrical and Electronic Structure of Molecule Hydrogen by Method Ab Initio V. A. Babkin V. Yu. Dmitriev G. E. Zaikov 55
Chapter 9 Geometrical and Electronic Structure of Molecule Hydrazine by Method Ab Initio V. A. Babkin V. Yu. Dmitriev G. E. Zaikov 57
Part V Quantum-Chemical Calculation in Biochemistry 59
Chapter 10 Geometrical and Electronic Structure of Molecule ATP (adenosine triphosphate) by Method Ab Initio V. A. Babkin V. Yu Dmitriev E. S. Titova G. E. Zaikov 61
Chapter 11 Geometrical and Electronic Structure of Molecule Uracil V. A. Babkin V. Yu. Dmitriev E. S. Titova G. E. Zaikov65 65
Part VI Quantum-Chemical Calculation of Linear Olefins of Cationic Polymerization by Method Ab Initio 69
Chapter 12 Geometrical and Electronic Structure of Molecule Hexene-1 by Method Ab Initio V. A. Babkin V. Yu. Dmitriev G. E. Zaikov 71
Chapter 13 Geometrical and Electronic Structure of Molecule Hepten-1 by Method Ab Initio V. A. Babkin V. Yu. Dmitriev G. E. Zaikov 75
Part VII Quantum-Chemical Calculation of Linear Olefins by Method MNDO 79
Chapter 14 Geometrical and Electronic Structure of Molecule Hexene-1 by Method MNDO V. A. Babkin V. Yu. Dmitriev G. E. Zaikov 81
Chapter 15 Geometrical and Electronic Structure of Molecule Heptene- 1 by Method MNDO V. A. Babkin V. Yu. Dmitriev G. E. Zaikov 85
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
Chapter 16 Geometrical and Electronic Structure of Molecule 3-methylbutene-l by Method Ab Initio V. A. Babkin V. V. Galenkin 91
Part IX Quantum-Chemical Calculation of Linear Monomers, Branched Out in A-Position in Relation to Double Bond by Method MNDO 95
Chapter 17 Geometrical and Electronic Structure of Molecule 3-methylbutene-l by Method MNDO V. A. Babkin V. V. Galenkin 97
Part X Quantum-Chemical Calculation Of Linear Monomers, Branched Out in B-Position in Relation to Double Bond by Method MNDO 101
Chapter 18 Geometrical and Electronic Structure of Molecule 4,4-dimethylpentene-1 by Method MNDO V. A. Babkin D. S. Andreev 103
Chapter 19 Geometrical and Electronic Structure of Molecule 4-methylhexene-1 by Method MNDO V.A. Babkin D.S. Andreev 107
Chapter 20 Geometrical and Electronic Structure of Molecule 4-methylpentene-1 by Method MNDO V. A. Babkin D. S. Andreev 111
Part XI Quantum-Chemical Calculation of Isoolefins by Method Ab Initio 115
Chapter 21 Geometrical and Electronic Structure of Molecule 2-methylbutene-2 by Method Ab Initio V. A. Babkin D. S. Andreev 117
Chapter 22 Geometrical and Electronic Structure of Molecule 2-methylpentene-1 by Method Ab Initio V. A. Babkin D. S. Andreev 121
Part XII Quantum-Chemical Calculation of Isoolefins by Method MNDO 125
Chapter 23 Geometrical and Electronic Structure of Molecule 2-methylbutene-2 by Method MNDO V. A. Babkin D. S. Andreev 127
Chapter 24 Geometrical and Electronic Structure of Molecule 2-methylpentene-1 by Method MNDO V. A. Babkin D. S. Andreev 131
Part XIII Quantum-Chemical Calculation of Dienes and Trdenes by Method Ab Initio 135
Chapter 25 Geometrical and Electronic Structure of Molecule Trans, Trans-hexadiene-2,4 by Method Ab Initio V. A. Babkin D. S. Andreev 137
Chapter 26 Geometrical and Electronic Structure of Molecule Cis, Trans-hexadiene-2,4 by Method Ab Initio V. A. Babkin D. S. Andreev 141
Chapter 27 Geometrical and Electronic Structure of Molecule Cis, Cis-Hexadiene-2,4 by Method Ab Initio V. A. Babkin D. S. Andreev 145
Chapter 28 Geometrical and Electronic Structure of Molecule Trans-2-methylpentadiene-1,3 by Method Ab Initio V. A. Babkin D. S. Andreev 149
Part XIV Quantum-Chemical Calculation of Dienes and Trienes by Method MNDO 153
Chapter 29 Geometrical and Electronic Structure of Molecule Trans, Trans-Hexadiene-2,4 by Method MNDO V. A. Babkin D. S. Andreev 155
Chapter 30 Geometrical and Electronic Structure of Molecule Cis, Trans-Hexadiene-2,4 by Method MNDO V. A. Babkin D. S. Andreev 159
Chapter 31 Geometrical and Electronic Structure of Molecule Cis, Cis-hexadiene-2,4 by Method MNDO V. A. Babkin D. S. Andreev 163
Chapter 32 Geometrical and Electronic Structure of Molecule Trans-2-methylpentadiene-1,3 by Method MNDO V. A. Babkin D. S. Andreev 167
Chapter 33 Geometrical and Electronic Structure of Molecule Trans-3-methylpentadien-1,3 by Method MNDO V. A. Babkin D. S. Andreev 171
Part XV Styrene and its Derivations 175
Chapter 34 Geometrical and Electronic Structure of Molecule Some Styrenes by Method MNDO V. A. Babkin K. S. Medvedeva 177
Chapter 35 Geometrical and Electronic Structure of Molecule M-nitrostyrene by Method Ab Initio V. A. Babkin D. S. Andreev 183
Chapter 36 Geometrical and Electronic Structure of Molecule Trans-β-propylstyrene by Method MNDO V. A. Babkin D. S. Andreev 187
Chapter 37 Geometrical and Electronic Structure of Molecule Cis-p-metoxi-β-methylstyrene by Method MNDO V. A. Babkin D. S. Andreev 191
Part XVI Indene and Its Derivations 195
Chapter 38 Geometrical and Electronic Structure of Molecule Brompropilinden by Method MNDO V. A. Babkin I. N. Kozlov 197
Chapter 39 Geometrical and Electronic Structure of Molecule Bromindene by Method MNDO V.A. Babkin I. N. Kozlov 201
Part XVII Bicyclic Olefins 205
Chapter 40 Geometrical and Electronic Structure of Molecule 2-Isopropenilbicyclo[2,2,1]heptene-5byMethod Ab Initio V.A. Babkin D. S. Andreev 207
Chapter 41 Geometrical and Electronic Structure of Molecule 2-vinylbicyclo[2,2,l]heptene-2 by Method Ab Initio V. A. Babkin D. S. Andreev 211
Chapter 42 Geometrical and Electronic Structure of Molecule bicyclo[2,2,l]heptdiene-2,5 by Method Ab Initio V.A. Babkin D.S. Andreev 215
Chapter 43 Geometrical and Electronic Structure of Molecule 2-methylenebicyclo[2,2,l] heptene-5 by Method Ab Initio V. A. Babkin D. S. Andreev 219
Part XVIII Compound with Small Cycles 223
Chapter 44 Geometrical and Electronic Structure of Molecule isopropylcyclopropane by Method Ab Initio V. A. Babkin D. S. Andreev E. S. Titova 225
Chapter 45 Geometrical and Electronic Structure of Molecule P-propylcyclopropan by Method Ab Initio V. A. Babkin D. S. Andreev E. S. Titova 229
About the Editors 233
Index 235
