Molecular Structure

A guide to analyzing the structures and properties of organicmolecules

Until recently, the study of organic molecules has traveled downtwo disparate intellectual paths--the experimental, orphysical, method and the computational, or theoretical, method.Working somewhat independently of each other, these disciplineshave guided research for decades, but they are now being combinedefficiently into one unified strategy.

Molecular Structure delivers the essential fundamentalson both the experimental and computational methods, then goesfurther to show how these approaches can join forces to producemore effective analysis of the structure and properties of organiccompounds by:
* Looking at experimental structures: electron, neutron, X-raydiffraction, and microwave spectroscopy as well as computationalstructures: ab initio, semi-empirical molecular orbital, andmolecular mechanics calculations

* Discussing various electronic effects, particularlystereoelectronic effects, including hyperconjugation, negativehyperconjugation, the Bohlmann and anomeric effects, and how andwhy these cause changes in structures and properties ofmolecules

* Illustrating complex carbohydrate effects such as the gaucheeffect, the delta-two effect, and the external anomeric torsionaleffect

* 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 togetherin the familiar language of the organic chemist, valence bondpictures

Authored by a founding father of computational chemistry,Molecular Structure broadens the scope of the subject byserving as a pioneering guide for workers in the fields of organic,biological, and computational chemistry, as they explore newpossibilities to advance their discoveries. This work will also beof interest to many of those in tangential or dependent fields,including medicinal and pharmaceutical chemistry andpharmacology.