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Molecular Structure: Understanding Steric and Electronic Effects from Molecular Mechanics by Norman L. Allinger

Molecular Structure: Understanding Steric and Electronic Effects from Molecular Mechanics

by Norman L. Allinger
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Book cover type: Hardcover
  • ISBN13: 9780470195574
  • Binding: Hardcover
  • Subject: N/A
  • Publisher: Wiley
  • Publisher Imprint: Wiley
  • Publication Date:
  • Pages: 333
  • Original Price: USD 136.95
  • Language: English
  • Edition: N/A
  • Item Weight: 658 grams
  • BISAC Subject(s): Chemistry / Organic and Chemistry / Computational & Molecular Modeling

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.

Norman L Allinger received his BS from the University of California, Berkeley, in 1951 and his PhD from the University of California, Los Angeles, in 1954. He was on the faculty at Wayne State University before coming to the University of Georgia as Research Professor in 1969. He is known for his use of computational chemistry, especially molecular mechanics, to solve a variety of chemical problems. He is the senior author of the MM2, MM3, and MM4 molecular mechanics software packages.

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