A guide to analyzing the structures and properties of organic
molecules
Until recently, the study of organic molecules has traveled down
two disparate intellectual paths--the experimental, or
physical, method and the computational, or theoretical, method.
Working somewhat independently of each other, these disciplines
have guided research for decades, but they are now being combined
efficiently into one unified strategy.
Molecular Structure delivers the essential fundamentals
on both the experimental and computational methods, then goes
further to show how these approaches can join forces to produce
more effective analysis of the structure and properties of organic
compounds by:
* Looking at experimental structures: electron, neutron, X-ray
diffraction, and microwave spectroscopy as well as computational
structures: ab initio, semi-empirical molecular orbital, and
molecular mechanics calculations
* Discussing various electronic effects, particularly
stereoelectronic effects, including hyperconjugation, negative
hyperconjugation, the Bohlmann and anomeric effects, and how and
why these cause changes in structures and properties of
molecules
* Illustrating complex carbohydrate effects such as the gauche
effect, the delta-two effect, and the external anomeric torsional
effect
* Covering hydrogen bonding, the CH bond, and how energies,
especially heats of formation, can be affected
* Using molecular mechanics to tie all of these things together
in the familiar language of the organic chemist, valence bond
pictures
Authored by a founding father of computational chemistry,
Molecular Structure broadens the scope of the subject by
serving as a pioneering guide for workers in the fields of organic,
biological, and computational chemistry, as they explore new
possibilities to advance their discoveries. This work will also be
of interest to many of those in tangential or dependent fields,
including medicinal and pharmaceutical chemistry and
pharmacology.
