Understanding molecular structure from molecular mechanics

Journal of Computer-aided Molecular Design
Norman L Allinger

Abstract

Molecular mechanics gives us a well known model of molecular structure. It is less widely recognized that valence bond theory gives us structures which offer a direct interpretation of molecular mechanics formulations and parameters. The electronic effects well-known in physical organic chemistry can be directly interpreted in terms of valence bond structures, and hence quantitatively calculated and understood. The basic theory is outlined in this paper, and examples of the effects, and their interpretation in illustrative examples is presented.

References

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Citations

Dec 21, 2011·Journal of Computer-aided Molecular Design·David W Borhani, David E Shaw
Dec 10, 2013·Cell·William L Jorgensen
May 11, 2016·Journal of Chemical Theory and Computation·Norman L AllingerHenry F Schaefer
Oct 11, 2016·Physical Chemistry Chemical Physics : PCCP·Carlos J VillagómezXavier Bouju
Jan 18, 2017·Chemical Reviews·Xavier BoujuAndré Gourdon
Dec 7, 2018·Journal of Computer-aided Molecular Design·Pnina Dauber-Osguthorpe, A T Hagler
Apr 13, 2012·Beilstein Journal of Nanotechnology·Fabien CastaniéXavier Bouju
Sep 23, 2014·Physical Chemistry Chemical Physics : PCCP·Bastien CalmettesRoland Coratger

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