Over the past 25 years, the molecular electrostatic potential has
become firmly established as an effective guide to molecular
interactions. With the recent advances in computational technology,
it is currently being applied to a variety of important chemical
and biological systems. Its range of applicability has expanded
from primarily a focus on sites for electrophilic and nucleophilic
attack to now include solvent effects, studies of zeolite,
molecular cluster and crystal behavior, and the correlation and
prediction of a wide range of macroscopic properties. Moreover, the
increasing prominence of density functional theory has raised the
molecular electrostatic potential to a new stature on a more
fundamental conceptual level. It is rigorously defined in terms of
the electron density, and has very interesting topological
characteristics since it explicitly reflects opposing contributions
from the nuclei and the electrons.
This volume opens with a survey chapter by one of the original
pioneers of the use of the electrostatic potential in studies of
chemical reactivity, Jacopo Tomasi. Though the flow of the
succeeding chapters is not stringently defined, the overall trend
is that the emphasis changes gradually from methodology to
applications. Chapters discussing more theoretical topics are
placed near the end. Readers will find the wide variety of topics
provided by an international group of authors both convincing and
useful.
General
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