Premium
Molecular mechanics of peroxides. I. Parametrization and conformational analysis of linear compounds
Author(s) -
Carballeira Luis,
Mosquera Ricardo A.,
Ríos Miguel A.
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.540090808
Subject(s) - parametrization (atmospheric modeling) , force field (fiction) , ab initio , molecular mechanics , computational chemistry , yield (engineering) , field (mathematics) , chemistry , thermodynamics , physics , mathematics , quantum mechanics , molecular dynamics , organic chemistry , pure mathematics , radiative transfer
A force field has been developed for use in MM2 calculations of geometric and energy data for linear peroxides R 1 OOR 2 and tested in some of them (R 1 , R 2 = H, Me, Et, Pr i , Bu t ). The field obtained yield results that agree considerably better with experimental and ab initio data than those afforded by the only set of estimated parameters hitherto available.