Modeling Marvels: Computational Anticipation of Novel Molecules (Google eBook)
The aim of this book is to survey a number of chemical compounds that some chemists, theoretical and experimental, find fascinating. Some of these compounds, like planar carbon species or oxirene, offer no obvious practical applications; nitrogen oligomers and polymers, in contrast, have been touted as possible high-energy-density materials. What unites this otherwise eclectic collection is that these substances are unknown and offer a challenge to theory and to synthesis. That such a challenge exists is in some cases almost obvious to most chemists: the instability of nitrogen polymers, for example, might be taken nearly as an axiom, to be quantified but not refuted by computations and to be subjected to an almost superfluous (but rather challenging) validation by synthesis. On the other hand, oxirene, the unsaturated relative of the prosaic oxirane, presents no immediately obvious oddity, yet this molecule has defied all attempts at synthesis and remains a theoretical conundrum, in that it is not certain if it can even exist! 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.
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to 1 Planar Carbon
to 2 Pyramidal Carbon
to 3 Oxirene
to 4 Nitrogen Pentafluoride and Related Compounds
to 5 Helium Compounds
to 6 Tetrahedrane
to 7 Orthogonene
to 8 Hexaphenylethane
to 9 Ethenedione C2O2
Superfuels or Chimeras?
to 11 Oligomers and Polymers of Carbon Dioxide and CO2N2
to 12 Polyprismanes Flights of Fun and Fancy
to 14 Summary
acid acyclic alkene Angew atomic orbitals atoms axial azide barrier basis set benzene bond lengths bond order C–C bond calculations cation Chapter Chem chemical Cl Cl Cl compounds Computational Chemistry cubane cyclic cyclobutadiene cyclobutane cyclopropane decomposition dimer diradical dissociation double bond electrons Engl ethenedione experimental fluorine geometry H H H H half-planar helium hexaazabenzene hexaphenylethane homodesmotic hydrocarbon hydrogen imaginary frequencies initio isomerization isomers kcal mol−1 ketene ketone kinetic stability kJ mol−1 Kluwer Lewars lone pair lowest-energy Maier matrix isolation Me3Si methane method minima moiety molecules neutral nitrogen octet rule orthogonene oxirene Ph Ph photolysis Phys planar carbon polynitrogens polyprismanes potential energy surface prismane propellane proton pyramidane radical Radom reaction reactive refs relative energy relative minimum ring room temperature shown SiMe3 singlet species Springer Science+Business Media stationary point strain energy structure synthesis tetrahedral tetrahedrane Theochem thermodynamic transition triplet valence Wiberg xenon