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Molecular Orbital Calculations Using Chemical Graph Theory (Paperback, Softcover reprint of the original 1st ed. 1993)
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Molecular Orbital Calculations Using Chemical Graph Theory (Paperback, Softcover reprint of the original 1st ed. 1993)
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Professor John D. Roberts published a highly readable book on
Molecular Orbital Calculations directed toward chemists in 1962.
That timely book is the model for this book. The audience this book
is directed toward are senior undergraduate and beginning graduate
students as well as practicing bench chemists who have a desire to
develop conceptual tools for understanding chemical phenomena.
Although, ab initio and more advanced semi-empirical MO methods are
regarded as being more reliable than HMO in an absolute sense,
there is good evidence that HMO provides reliable relative answers
particularly when comparing related molecular species. Thus, HMO
can be used to rationalize electronic structure in 1t-systems,
aromaticity, and the shape use HMO to gain insight of simple
molecular orbitals. Experimentalists still into subtle electronic
interactions for interpretation of UV and photoelectron spectra.
Herein, it will be shown that one can use graph theory to
streamline their HMO computational efforts and to arrive at answers
quickly without the aid of a group theory or a computer program of
which the experimentalist has no understanding. The merging of
mathematical graph theory with chemical theory is the formalization
of what most chemists do in a more or less intuitive mode. Chemists
currently use graphical images to embody chemical information in
compact form which can be transformed into algebraical sets.
Chemical graph theory provides simple descriptive interpretations
of complicated quantum mechanical calculations and is, thereby,
in-itself-by-itself an important discipline of study.
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