Premium
Hydrogen bonding in MM2
Author(s) -
Allinger Norman L.,
Kok Randall A.,
Imam Mita R.
Publication year - 1988
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/jcc.540090602
Subject(s) - van der waals force , hydrogen bond , chemistry , van der waals radius , hydrogen , dimer , ab initio , van der waals strain , computational chemistry , low barrier hydrogen bond , alcohol , molecule , organic chemistry
Hydrogen bonding is qualitatively accounted for in the early versions of the MM2 program, but not quantitatively. Experimentally, the hydrogen bonds are somewhat shorter and stronger than calculated by MM2. This has been corrected now in MM2(87), by reducing the van der Waals radius of the hydrogen involved in hydrogen bonding for that interaction only, and by increasing the van der Waals' attraction between the hydrogen and the various electronegative atoms to which it can hydrogen bond by about 1–3 kcal/mol, depending on the particular atoms involved. It is now possible to reproduce reasonably well ab initio calculations on simple amides and the methanol dimer, and experimental data on compounds in which a hydroxyl hydrogen is hydrogen bonded to an alcohol, an alkyl chloride, or to a carbon–carbon double bond.