Molecular Mechanics Calculations in Organic Chemistry: Examples of the Usefulness of this Simple Non-Quantum Mechanical Model

✍ Scribed by Prof. Dr. Eiji Ōsawa; Prof. Dr. Hans Musso

• Publisher: John Wiley and Sons
• Year: 1983
• Tongue: English
• Weight: 1005 KB
• Volume: 22
• Category: Article
• ISSN: 0044-8249
• DOI: 10.1002/anie.198300013

✦ Synopsis

Various problems arising in experimental organic chemistry can be clarified by molecular mechanics or force field calculations: molecular dynamics (conformational analysis and internal rotation), the search for the most stable isomer of various polycyclic hydrocarbons, reactivity calculations, including solvolysis of bridgehead substituted systems. Such calculations are shown to be useful in elucidating the mechanism of multistep carbonium ion rearrangements, for predicting the structure and stability of anti-Bredt olefins, and also offer an explanation for the selectivity observed in the hydrogenolysis of strained polycyclic smallring hydrocarbons, for the identification of long bonds and electronic effects, for the analysis of late transition states, and for the product distribution in complex reactions.