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Books > Science & Mathematics > Chemistry > Physical chemistry > Quantum & theoretical chemistry
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Modern Electronic Structure Theory And Applications In Organic Chemistry (Hardcover)
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Modern Electronic Structure Theory And Applications In Organic Chemistry (Hardcover)
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This volume focuses on the use of quantum theory to understand and
explain experiments in organic chemistry. High level ab initio
calculations, when properly performed, are useful in making
quantitative distinctions between various possible interpretations
of structures, reactions and spectra. Chemical reasoning based on
simpler quantum models is, however, essential to enumerating the
likely possibilities. The simpler models also often suggest the
type of wave function likely to be involved in ground and excited
states at various points along reaction paths. This preliminary
understanding is needed in order to select the appropriate higher
level approach since most higher level models are designed to
describe improvements to some reasonable zeroth order wave
function. Consequently, most of the chapters in this volume begin
with experimental facts and model functions and then progress to
higher level theory only when quantitative results are required.In
the first chapter, Zimmerman discusses a wide variety of thermal
and photochemical reactions of organic molecules. Gronert discusses
the use of ab initio calculations and experimental facts in
deciphering the mechanism of -elimination reactions in the gas
phase. Bettinger et al focus on carbene structures and reactions
with comparison of the triplet and singlet states. Next, Hrovat and
Borden discuss more general molecules with competitive triplet and
singlet contenders for the ground state structure. Cave explains
the difficulties and considerations involved with many of the
methods and illustrates the difficulties by comparing with the UV
spectra of short polyenes. Jordan et al discuss long-range electron
transfer using model compounds and model Hamiltonians. Finally,
Hiberty discusses the breathing orbital valence bond model as a
different approach to introducing the crucial correlation that is
known to be important in organic reactions.
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