Modeling marvels: computational anticipation of novel molecules
Saved in:
| Main Author: | |
|---|---|
| Format: | Book |
| Language: | English |
| Published: |
[Dordrecht]
Springer
2008
|
| Subjects: | |
| Online Access: | Inhaltsverzeichnis |
| Item Description: | Literaturangaben |
| Physical Description: | XIV, 282 S. Ill., graph. Darst. 235 mm x 155 mm |
| ISBN: | 9781402069734 9781402069727 |
Staff View
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Record in the Search Index
| _version_ | 1804138099397099520 |
|---|---|
| adam_text | 1 Planar Carbon 1
Introduction 1
Dimethanospiro[2.2]octaplane: A Computational Saga 3
Synthesis 9
Conclusions 10
Notes 11
References 11
2 Pyramidal Carbon 13
Introduction 13
Pyramidane 14
Other Molecules with Possibly Pyramidal Carbon 24
Synthesis 25
Conclusions 27
Notes 27
References 29
3 Oxirene 31
Introduction 31
The Oxirene Problem: History 33
Oxirenes to 1981; Summary 33
Oxirenes After 1981 39
Synthesis 49
Conclusions 50
Notes 50
References 50
4 Nitrogen Pentafluoride and Related Compounds 53
Introduction 53
Nitrogen Pentafluoride, the Octet Rule, and Hypervalency 53
The Predicted Properties of NF5 59
Related Nitrogen Compounds 61
Hypercoordinate Compounds of Other Nonmetals 62
xi
xü Contents
Synthesis • • 62
Conclusions • • 63
Notes • • 64
References • ¦ 64
5 Helium Compounds ¦ • 67
Introduction • • 67
Overview of the Chemistry of Neon, Argon, Krypton, Xenon, (Radon) ... 67
Helium Compounds • • 71
Synthesis • • 77
Notes • • 78
References • ¦ 78
6 Tetrahedrane • • 81
Introduction • • 81
Counterfeit Chemistry: A Fictional Synthesis of a Tetrahedrane • • 82
Real Syntheses of Tetrahedranes • • 83
Tetra-t-butyltetrahedrane, Synthesis ¦ 83
Tetra-t-butyltetrahedrane, Properties • • 85
Tetrakis(trimethylsilyl)tetrahedrane, Synthesis • 87
Tetrakis(trimethylsilyl)tetrahedrane, Properties • 87
Tetrahedranyllithium (and Compounds Derived Therefrom) 90
Tetra -butyltetrahedrane, B3LYP/6-31G* Calculations 94
Tetrakis(trimethylsilyl)tetrahedrane, B3LYP/6-31G* Calculations • 94
The Parent Tetrahedrane, Calculations 94
Some Calculated Properties of Tetrahedrane ¦ 96
Synthesis 100
Notes 101
References 102
7 Orthogonene 105
Introduction 105
Orthogonenes 1 and 4 107
Synthesis 110
Conclusions ..112
Notes ..112
References 113
8 Hexaphenylethane .115
Introduction 115
Hexaphenylethane: The Classical Period 115
Hexaphenylethane: The Modern Period 118
Synthesis 123
A Related Compound 126
Conclusions 128
Contents xiii
Notes 128
References 129
9 Ethenedione, C2O2 131
Introduction 131
Electronic Structure and Stability of Ethenedione 131
Attempts to make Ethenedione 133
Species Related to Ethenedione 135
Synthesis 137
Conclusions 138
Notes 138
References 139
10 Nitrogen Oligomers and Polymers: Superfuels or Chimeras? 141
Introduction 141
Experimental Results 142
Theoretical Results 148
Cyclic Ng Molecules 148
Cyclic N6 Molecules 151
Cyclic N4 Molecules 155
Cyclic Polynitrogens with Several Rings 156
Acyclic Molecules 156
Some Conventional Polynitrogens 157
Synthesis 159
Conclusions 159
Notes 160
References 160
11 Oligomers and Polymers of Carbon Dioxide and CO2/N2 165
Introduction 165
CO2 Compounds 165
CO2-N2 Compounds 171
Structures (B3LYP/6-3IG*) of the CO2-N2 Compounds (Fig. 11.5) 175
Decomposition Reactions (B3LYP/6-31G*
and MP2/6-31G*) of the Cyclic CO2-N2
Compounds (Fig. 11.6) 175
The B3LYP/6-31G* Reaction Profiles (Fig. 11.6) 175
The MP2/6-31G* Reaction Profiles (Fig. 11.7) 178
Stability of the Acyclic CO2-N2 Compounds
13a, 13b, 13c 178
Synthesis 180
The CO2 Compounds 180
The CO2 - N2 Compounds 180
Summary 182
The CO2 Dimer etc., Stability 182
xiv Contents
The CO2-N2 Dimer etc., Stability 183
Synthesis 183
Notes 183
References 183
12 Polyprismanes. Flights of Fun and Fancy 185
Introduction 185
Simple Prismanes 187
Polyprismanes 192
Some Computed Properties of Polyprismanes 201
Strain 202
Thermodynamic Stability 204
Kinetic Stability 209
Two Simple Reactions: Attack by a Hydride Ion and by a Proton 213
Other Candidates for Half-Planar or Linear C-C-C Carbons 218
Some Other Rodlike Molecules: Carbon Nanotubes,
Staffanes, Ladderanes 220
Polyprismanes: Synthesis 222
Conclusions 224
Notes 224
References 224
13 A Menagerie of Molecules from Michl and Balaji: Superstrained
Molecules 227
Introduction 227
Molecules 1, 2, and 3 (Known Species) 227
Molecules 4, 5, 6, 7 (Unknown Species) 235
A Comparative Survey of some Salient Characteristics of 1-7:
Geometry, Strain, Ionization Energies, and IR and Electronic Spectra .... 243
Synthesis 249
Conclusions 253
Notes 253
References 254
14 Summary 257
Introduction 257
Our Medley of Molecules, Arranged by Common Themes 258
Metamedley 270
Notes 272
References 272
Index 275
|
| adam_txt |
1 Planar Carbon 1
Introduction 1
Dimethanospiro[2.2]octaplane: A Computational Saga 3
Synthesis 9
Conclusions 10
Notes 11
References 11
2 Pyramidal Carbon 13
Introduction 13
Pyramidane 14
Other Molecules with Possibly Pyramidal Carbon 24
Synthesis 25
Conclusions 27
Notes 27
References 29
3 Oxirene 31
Introduction 31
The Oxirene Problem: History 33
Oxirenes to 1981; Summary 33
Oxirenes After 1981 39
Synthesis 49
Conclusions 50
Notes 50
References 50
4 Nitrogen Pentafluoride and Related Compounds 53
Introduction 53
Nitrogen Pentafluoride, the Octet Rule, and Hypervalency 53
The Predicted Properties of NF5 59
Related Nitrogen Compounds 61
Hypercoordinate Compounds of Other Nonmetals 62
xi
xü Contents
Synthesis • • 62
Conclusions • • 63
Notes • • 64
References • ¦ 64
5 Helium Compounds ¦ • 67
Introduction • • 67
Overview of the Chemistry of Neon, Argon, Krypton, Xenon, (Radon) . 67
Helium Compounds • • 71
Synthesis • • 77
Notes • • 78
References • ¦ 78
6 Tetrahedrane • • 81
Introduction • • 81
Counterfeit Chemistry: A Fictional Synthesis of a Tetrahedrane • • 82
Real Syntheses of Tetrahedranes • • 83
Tetra-t-butyltetrahedrane, Synthesis ¦ 83
Tetra-t-butyltetrahedrane, Properties • • 85
Tetrakis(trimethylsilyl)tetrahedrane, Synthesis • 87
Tetrakis(trimethylsilyl)tetrahedrane, Properties • 87
Tetrahedranyllithium (and Compounds Derived Therefrom) 90
Tetra -butyltetrahedrane, B3LYP/6-31G* Calculations 94
Tetrakis(trimethylsilyl)tetrahedrane, B3LYP/6-31G* Calculations • 94
The Parent Tetrahedrane, Calculations 94
Some Calculated Properties of Tetrahedrane ¦ 96
Synthesis 100
Notes 101
References 102
7 Orthogonene 105
Introduction 105
Orthogonenes 1 and 4 107
Synthesis 110
Conclusions .112
Notes .112
References 113
8 Hexaphenylethane .115
Introduction 115
Hexaphenylethane: The Classical Period 115
Hexaphenylethane: The Modern Period 118
Synthesis 123
A Related Compound 126
Conclusions 128
Contents xiii
Notes 128
References 129
9 Ethenedione, C2O2 131
Introduction 131
Electronic Structure and Stability of Ethenedione 131
Attempts to make Ethenedione 133
Species Related to Ethenedione 135
Synthesis 137
Conclusions 138
Notes 138
References 139
10 Nitrogen Oligomers and Polymers: Superfuels or Chimeras? 141
Introduction 141
Experimental Results 142
Theoretical Results 148
Cyclic Ng Molecules 148
Cyclic N6 Molecules 151
Cyclic N4 Molecules 155
Cyclic Polynitrogens with Several Rings 156
Acyclic Molecules 156
Some "Conventional" Polynitrogens 157
Synthesis 159
Conclusions 159
Notes 160
References 160
11 Oligomers and Polymers of Carbon Dioxide and CO2/N2 165
Introduction 165
CO2 Compounds 165
CO2-N2 Compounds 171
Structures (B3LYP/6-3IG*) of the CO2-N2 Compounds (Fig. 11.5) 175
Decomposition Reactions (B3LYP/6-31G*
and MP2/6-31G*) of the Cyclic CO2-N2
Compounds (Fig. 11.6) 175
The B3LYP/6-31G* Reaction Profiles (Fig. 11.6) 175
The MP2/6-31G* Reaction Profiles (Fig. 11.7) 178
Stability of the Acyclic CO2-N2 Compounds
13a, 13b, 13c 178
Synthesis 180
The CO2 Compounds 180
The CO2 - N2 Compounds 180
Summary 182
The CO2 Dimer etc., Stability 182
xiv Contents
The CO2-N2 Dimer etc., Stability 183
Synthesis 183
Notes 183
References 183
12 Polyprismanes. Flights of Fun and Fancy 185
Introduction 185
Simple Prismanes 187
Polyprismanes 192
Some Computed Properties of Polyprismanes 201
Strain 202
Thermodynamic Stability 204
Kinetic Stability 209
Two Simple Reactions: Attack by a Hydride Ion and by a Proton 213
Other Candidates for Half-Planar or Linear C-C-C Carbons 218
Some Other Rodlike Molecules: Carbon Nanotubes,
Staffanes, Ladderanes 220
Polyprismanes: Synthesis 222
Conclusions 224
Notes 224
References 224
13 A Menagerie of Molecules from Michl and Balaji: Superstrained
Molecules 227
Introduction 227
Molecules 1, 2, and 3 (Known Species) 227
Molecules 4, 5, 6, 7 (Unknown Species) 235
A Comparative Survey of some Salient Characteristics of 1-7:
Geometry, Strain, Ionization Energies, and IR and Electronic Spectra . 243
Synthesis 249
Conclusions 253
Notes 253
References 254
14 Summary 257
Introduction 257
Our Medley of Molecules, Arranged by Common Themes 258
Metamedley 270
Notes 272
References 272
Index 275 |
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| spelling | Lewars, Errol G. Verfasser aut Modeling marvels computational anticipation of novel molecules Errol G. Lewars [Dordrecht] Springer 2008 XIV, 282 S. Ill., graph. Darst. 235 mm x 155 mm txt rdacontent n rdamedia nc rdacarrier Literaturangaben Molecules Models Computer simulation Chemische Verbindungen (DE-588)4137599-3 gnd rswk-swf Molekülphysik (DE-588)4039979-5 gnd rswk-swf Molekülstruktur (DE-588)4170383-2 gnd rswk-swf (DE-588)4143413-4 Aufsatzsammlung gnd-content Chemische Verbindungen (DE-588)4137599-3 s Molekülphysik (DE-588)4039979-5 s DE-604 Molekülstruktur (DE-588)4170383-2 s HBZ Datenaustausch application/pdf http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016789103&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA Inhaltsverzeichnis |
| spellingShingle | Lewars, Errol G. Modeling marvels computational anticipation of novel molecules Molecules Models Computer simulation Chemische Verbindungen (DE-588)4137599-3 gnd Molekülphysik (DE-588)4039979-5 gnd Molekülstruktur (DE-588)4170383-2 gnd |
| subject_GND | (DE-588)4137599-3 (DE-588)4039979-5 (DE-588)4170383-2 (DE-588)4143413-4 |
| title | Modeling marvels computational anticipation of novel molecules |
| title_auth | Modeling marvels computational anticipation of novel molecules |
| title_exact_search | Modeling marvels computational anticipation of novel molecules |
| title_exact_search_txtP | Modeling marvels computational anticipation of novel molecules |
| title_full | Modeling marvels computational anticipation of novel molecules Errol G. Lewars |
| title_fullStr | Modeling marvels computational anticipation of novel molecules Errol G. Lewars |
| title_full_unstemmed | Modeling marvels computational anticipation of novel molecules Errol G. Lewars |
| title_short | Modeling marvels |
| title_sort | modeling marvels computational anticipation of novel molecules |
| title_sub | computational anticipation of novel molecules |
| topic | Molecules Models Computer simulation Chemische Verbindungen (DE-588)4137599-3 gnd Molekülphysik (DE-588)4039979-5 gnd Molekülstruktur (DE-588)4170383-2 gnd |
| topic_facet | Molecules Models Computer simulation Chemische Verbindungen Molekülphysik Molekülstruktur Aufsatzsammlung |
| url | http://bvbr.bib-bvb.de:8991/F?func=service&doc_library=BVB01&local_base=BVB01&doc_number=016789103&sequence=000002&line_number=0001&func_code=DB_RECORDS&service_type=MEDIA |
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