| Preface |
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Part I Quantum-chemical Calculation of Chemical Compounds, Synthesized by Laureates of Nobel Prize |
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1 | (14) |
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Chapter 1 Geometrical and Electronic Structure of Molecule Limonen by Method Ab Initio (Nobel Prize 1910, Otto Wallach) |
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3 | (4) |
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Chapter 2 Geometrical and Electronic Structure of Molecule α-glucose by Method Ab Initio (Nobel Prize 1902, Hermann Emil Fischer) |
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7 | (4) |
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Chapter 3 Geometrical and Electronic Structure of Molecule Purine by Method MNDO |
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11 | (4) |
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Part II Quantum-chemical Calculation of Cellulose |
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15 | (8) |
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Chapter 4 Geometrical and Electronic Structure of Molecule Trinitrocellulose by Method MNDO |
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17 | (6) |
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Part III Quantum-chemical Calculation of Medical Products |
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23 | (12) |
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Chapter 5 Geometrical and Electronic Structure of Molecule 5-atsetyloximethyl-5-methyl-2-chlorine-1,3,2-dioxiforinam by Method MNDO |
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25 | (4) |
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Chapter 6 Geometrical and Electronic Structure of Molecule Cholesterol by Method MNDO |
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29 | (6) |
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Part IV Quantum-chemical Calculation of Jet Engine Fuels |
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35 | (6) |
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Chapter 7 Geometrical and Electronic Structure of Molecule Ethyle Alcohol by Method Ab Initio |
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37 | (4) |
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Part V Quantum-chemical Calculation of Biochemistry |
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41 | (10) |
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Chapter 8 Geometrical and Electronic Structure of Molecule Thymine by Method Ab Initio |
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43 | (4) |
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Chapter 9 Geometrical and Electronic Structure of Molecule Cytosine by Method Ab Initio |
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47 | (4) |
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Part VI Quantum-chemical Calculation of Linear Olefins of Cationic Polymerization by Method Ab Initio |
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51 | (14) |
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Chapter 10 Geometrical and Electronic Structure of Molecule Pentene-1 by Method Ab Initio |
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53 | (4) |
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Chapter 11 Geometrical and Electronic Structure of Molecule Propene by Method Ab Initio |
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57 | (4) |
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Chapter 12 Geometrical and Electronic Structure of Molecule Ethylene by Method Ab Initio |
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61 | (4) |
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Part VII Quantum-chemical Calculation of Linear Olefins by Method Ab MNDO |
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65 | (14) |
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Chapter 13 Geometrical and Electronic Structure of Molecule Pentene-1 by Method MNDO |
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67 | (4) |
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Chapter 14 Geometrical and Electronic Structure of Molecule Propene by Method MNDO |
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71 | (4) |
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Chapter 15 Geometrical and Electronic Structure of Molecule Ethylene by Method MNDO |
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75 | (4) |
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Part VIII Quantum-chemical Calculation of Linear Olefins of Cationic Polymerization Branched out in α-position in Relation to Double Bond by Method Ab Initio |
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79 | (6) |
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Chapter 16 Geometrical and Electronic Structure of Molecule 3-ethylepentene-1 by Method Ab Initio |
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81 | (4) |
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Part IX Quantum-chemical Calculation of Linear Monomers, Branched out in aα-position in Relation to Double Bond by Method MNDO |
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85 | (6) |
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Chapter 17 Geometrical and Electronic Structure of Molecule 3-ethylepentene-1 by Method MNDO |
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87 | (4) |
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Part X Quantum-chemical Calculation of Linear Monomers of Cationic Polymerization, Branched out in γ-, δ-, ε-Position in Relation to Double Bond by Method MNDO |
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91 | (14) |
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Chapter 18 Geometrical and Electronic Structure of Molecule 5-methylhexene-1 by Method MNDO |
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93 | (4) |
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Chapter 19 Geometrical and Electronic Structure of Molecule 5-methylheptene-1 by Method MNDO |
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97 | (4) |
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Chapter 20 Geometrical and Electronic Structure of Molecule 6-methylheptene-1 by Method MNDO |
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101 | (4) |
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Part XI Quantum-chemical Calculation of Isoolefins by Method Ab Initio |
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105 | (14) |
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Chapter 21 Geometrical and Electronic Structure of Molecule 2,3,3-trimethylbutene-1 by Methods Initio |
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107 | (4) |
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Chapter 22 Geometrical and Electronic Structure of Molecule 2,4,4-trimethylbutene-1 by Method Ab Initio |
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111 | (4) |
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Chapter 23 Geometrical and Electronic Structure of Molecule 2,5-dimethylhexadiene-1,5 by Method Ab Initio |
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115 | (4) |
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Part XII Quantum-chemical Calculation of Isoolefins by Method MNDO |
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119 | (14) |
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Chapter 24 Geometrical and Electronic Structure of Molecule 2,3,3-trimethylbutene-1 by Method MNDO |
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121 | (4) |
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Chapter 25 Geometrical and Electronic Structure of Molecule 2,4,4-trimethylbutene-1 by Method MNDO |
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125 | (4) |
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Chapter 26 Geometrical and Electronic Structure of Molecule 2,5-dimethylhexadiene-1,5 by Method MNDO |
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129 | (4) |
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Part XIII Quantum-chemical Calculation of Dienes and Trienes by Method Ab Initio |
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133 | (22) |
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Chapter 27 Geometrical and Electronic Structure of Molecule 2-phenylbutadiene-1,3 by Method Ab Initio |
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135 | (4) |
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Chapter 28 Geometrical and Electronic Structure of Molecule 1-phenyl-4-methylbutadiene-1,3 by Method Ab Initio |
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139 | (4) |
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Chapter 29 Geometrical and Electronic Structure of Molecule Chloroprene by Method Ab Initio |
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143 | (4) |
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Chapter 30 Geometrical and Electronic Structure of Molecule Trans-hexatriene-1,3,5 by Method Ab Initio |
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147 | (4) |
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Chapter 31 Geometrical and Electronic Structure of Molecule Allocymen by Method Ab Initio |
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151 | (4) |
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Part XIV Quantum-chemical Calculation of Dienes and Trienes by Method MNDO |
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155 | (18) |
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Chapter 32 Geometrical and Electronic Structure of Molecule 1-phenyl-4-methylbutadiene-1,3 by Method MNDO |
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157 | (4) |
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Chapter 33 Geometrical and Electronic Structure of Molecule Chloroprene by Method MNDO |
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161 | (4) |
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Chapter 34 Geometrical and Electronic Structure of Molecule Transhexatriene-1,3,5 by Method MNDO |
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165 | (4) |
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Chapter 35 Geometrical and Electronic Structure of Molecule Allocymen by Method MNDO |
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169 | (4) |
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Part XV Alicyclic Olefins |
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173 | (30) |
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Chapter 36 Geometrical and Electronic Structure of Molecules of Some Alicyclic Olefins. Part 1 |
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175 | (14) |
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Chapter 37 Geometrical and Electronic Structure of Molecules of some Alicyclic Olefins. Part 2 |
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189 | (14) |
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Part XVI Styrene and Its Derivations |
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203 | (18) |
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Chapter 38 Geometrical and Electronic Structure of Molecule 1,2,6,3-methyl-4-tretbutilstyrene by Method MNDO |
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205 | (4) |
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Chapter 39 Geometrical and Electronic Structure of Molecule N-diisopropinylbenzol by Method MNDO |
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209 | (4) |
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Chapter 40 Geometrical and Electronic Structure of Molecule α-methyl-p-methoxystyrene by Method MNDO |
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213 | (4) |
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Chapter 41 Geometrical and Electronic Structure of Molecule α-methyl-p-methylstyrene by Method MNDO |
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217 | (4) |
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Part XVII Indene and Its ero Derivations |
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221 | (10) |
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Chapter 42 Geometrical and Electronic Structure of Molecule 3,3'-diindenyl by Method MNDO |
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223 | (4) |
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Chapter 43 Geometrical and Electronic Structure of Molecule 1, 1'-diindenyl by Method MNDO |
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227 | (4) |
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Part XVIII Bicyclic Olefins |
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231 | (22) |
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Chapter 44 Geometrical and Electronic Structure of Molecule 5-Methylbicyclo [ 2,2,1]heptene-2 by Method Ab Initio |
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233 | (4) |
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Chapter 45 Geometrical and Electronic Structure of Molecule Bicyclo[ 2,2,1]heptene-2 by Method Ab Initio |
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237 | (4) |
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Chapter 46 Geometrical and Electronic Structure of Molecule β-pinen by Method Ab Initio |
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241 | (4) |
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Chapter 47 Geometrical and Electronic Structure of Molecule 5-methylbicyclo[ 2,2,2]octene-2 by Method Ab Initio |
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245 | (4) |
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Chapter 48 Geometrical and Electronic Structure of Molecule Di-endo-methylenehexahydronaphthaiene by Method Ab Initio |
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249 | (4) |
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Part XIX Compounds with Small Cycles |
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253 | (14) |
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Chapter 49 Geometrical and Electronic Structure of Molecule 1-Methylbicyclo[ 10, l,0]tridekane by Method MNDO |
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255 | (4) |
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Chapter 50 Geometrical and Electronic Structure of Molecule Bicyclo[ 10,1,0]tridekane by Method MNDO |
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259 | (4) |
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Chapter 51 Geometrical and Electronic Structure of Molecule 2,11-spirotetradekane by Method MNDO |
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263 | (4) |
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Part XX Nanotechnologies of Applied Quantum Chemistry |
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267 | (8) |
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Chapter 52 Algorithms of Nanotechnologies Quantum Chemistry |
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269 | (6) |
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| About the Editors |
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275 | (2) |
| Index |
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277 | |
Lisainfo e-raamatute kohta