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Modeling Marvels Computational Anticipation of Novel Molecules

:	Errol G. Lewars
:	Modeling Marvels Computational Anticipation of Novel Molecules
:	Springer-Verlag
:	9781402069734
:	1
:	CHF 85.50
:

:	Organische Chemie
:	English

:	282
:	Wasserzeichen/DRM
:	PC/MAC/eReader/Tablet
:	PDF

The aim of this highly original book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. This is the first book to feature compounds/classes of compounds of theoretical interest that have been studied theoretically but have defied synthesis. It is hoped that this collection of idiosyncratic molecules will appeal to chemists who find the study of chemical oddities interesting and, on occasion, even rewarding.

	Preface	7
	Contents	8
	1 Planar Carbon	12
	Introduction	12
	Dimethanospiro[2.2]octaplane: A Computational Saga	14
	Synthesis	20
	Conclusions	21
	Notes	22
	2 Pyramidal Carbon	24
	Introduction	24
	Pyramidane	25
	Other Molecules with Possibly Pyramidal Carbon	35
	Synthesis	36
	Conclusions	38
	Notes	38
	3 Oxirene	41
	Introduction	41
	The Oxirene Problem: History	43
	Oxirenes to 1981	Summary
	Oxirenes After 1981	49
	Synthesis	59
	Conclusions	60
	Notes	60
	4 Nitrogen Pentafluoride and Related Compounds	63
	Introduction	63
	Nitrogen Pentafluoride, the Octet Rule, and Hypervalency	63
	The Predicted Properties of NF5	69
	Related Nitrogen Compounds	71
	Hypercoordinate Compounds of Other Nonmetals	72
	Synthesis	72
	Conclusions	73
	Notes	74
	5 Helium Compounds	76
	Introduction	76
	Overview of the Chemistry of Neon, Argon, Krypton, Xenon, (Radon)	76
	Helium Compounds	80
	Synthesis	86
	Notes	87
	6 Tetrahedrane	90
	Introduction	90
	Counterfeit Chemistry: A Fictional Synthesis of a Tetrahedrane	91
	Real Syntheses of Tetrahedranes	92
	Tetra-t-butyltetrahedrane, Synthesis	92
	Tetra-t-butyltetrahedrane, Properties	94
	Tetrakis(trimethylsilyl)tetrahedrane, Synthesis	96
	Tetrakis(trimethylsilyl)tetrahedrane, Properties	96
	Tetrahedranyllithium (and Compounds Derived Therefrom)	99
	Tetra t-butyltetrahedrane, B3LYP/6-31G* Calculations	103
	Tetrakis(trimethylsilyl)tetrahedrane, B3LYP/6-31G* Calculations	103
	The Parent Tetrahedrane, Calculations	103
	Some Calculated Properties of Tetrahedrane	105
	Synthesis	109
	Notes	110
	7 Orthogonene	114
	Introduction	114
	Orthogonenes 1 and 4	116
	Synthesis	119
	Conclusions	121
	Notes	121
	8 Hexaphenylethane	123
	Introduction	123
	Hexaphenylethane: The Classical Period	123
	Hexaphenylethane: The Modern Period	126
	Synthesis	131
	A Related Compound	134
	Conclusions	136
	Notes	136
	9 Ethenedione, C2O2	138
	Introduction	138
	Electronic Structure and Stability of Ethenedione	138
	Attempts to make Ethenedione	140
	Species Related to Ethenedione	142
	Synthesis	144
	Conclusions	145
	Notes	145
	10 Nitrogen Oligomers and Polymers: Superfuels or Chimeras?	148
	Introduction	148
	Experimental Results	149
	Theoretical Results	155
	Cyclic N8 Molecules	155
	Cyclic N6 Molecules	155
	Cyclic N4 Molecules	162
	Cyclic Polynitrogens with Several Rings	163
	Acyclic Molecules	163
	Some	163
	Some	163
	164	163
	Synthesis	166
	Conclusions	166
	Notes	167
	11 Oligomers and Polymers of Carbon Dioxide and CO2/N2	171
	Introduction	171
	CO2 Compounds	171
	CO2--N2 Compounds	177
	Structures (B3LYP/6-31G--) of the CO2--N2 Compounds (Fig. 11.5)	181
	Decomposition Reactions (B3LYP/6-31G-- and MP2/6-31G--) of the Cyclic CO2--N2 Compounds (Fig. 11.6)	181
	The B3LYP/6-31G* Reaction Profiles (Fig. 11.6)	181
	The MP2/6-31G* Reaction Profiles (Fig. 11.7)	184
	Stability of the Acyclic CO2--N2 Compounds 13a, 13b, 13c	184
	Synthesis	186
	The CO2 Compounds	186
	The CO2 N2 Compounds	186
	Summary	188
	The CO2 Dimer etc., Stability	188
	The CO2--N2 Dimer etc., Stability	189
	Synthesis	189
	Notes	189
	12 Polyprismanes. Flights of Fun and Fancy	191
	Introduction	191
	Simple Prismanes	193
	Polyprismanes	198
	Some Computed Properties of Polyprismanes	207
	Strain	208
	Thermodynamic Stability	210
	Kinetic Stability	215
	Two Simple Reactions: Attack by a Hydride Ion and by a Proton	219
	Other Candidates for Half-Planar or Linear C--C--C Carbons	224
	Some Other Rodlike Molecules: Carbon Nanotubes, Staffanes, Ladderanes	226
	Polyprismanes: Synthesis	228
	Conclusions	230
	Notes	230
	13 A Menagerie of Molecules from Michl and Balaji: Superstrained Molecules	233
	Introduction	233
	Molecules 1, 2, and 3 (Known Species)	233
	Molecules 4, 5, 6, 7 (Unknown Species)	241
	A Comparative Survey of some Salient Characteristics of 1--7: Geometry, Strain, Ionization Energies, and IR and Electronic Spectra	249
	Synthesis	255
	Conclusions	259
	Notes	259
	14 Summary	263
	Introduction	263
	Our Medley of Molecules, Arranged by Common Themes	264
	Metamedley	276
	Notes	278
	Index	280