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Directional hydrogen bonding in the MM3 force field: II
Author(s) -
Lii JennHuei,
Allinger Norman L.
Publication year - 1998
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/(sici)1096-987x(19980715)19:9<1001::aid-jcc2>3.0.co;2-u
Subject(s) - formamide , hydrogen bond , force field (fiction) , dimer , chemistry , ab initio , computational chemistry , chemical physics , hydrogen , field (mathematics) , ab initio quantum chemistry methods , atomic physics , molecule , physics , organic chemistry , quantum mechanics , mathematics , pure mathematics
Extensive calculations on hydrogen bonded systems were carried out using the improved MM3 directional hydrogen bond potential. The resulting total function was reoptimized. Comparisons of the hydrogen bonding potential function from ab initio calculations (MP2/6‐31G**); the original MM3(89); and the reoptimized MM3 force field MM3(96), for a variety of C, N, O, and Cl systems including the formamide dimer and formamide–water complex, are described herein. Hydrogen bonding is shown to be a far more complicated and ubiquitous phenomenon than is generally recognized. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1001–1016, 1998