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A molecular mechanics study of conformational trends in simple alcohols and ethers. Part I: Geometric trends
Author(s) -
Vázquez Saulo A.,
Ríos Miguel A.,
Carballeira Luis
Publication year - 1991
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.540120713
Subject(s) - molecular mechanics , force field (fiction) , spartan , ab initio , computational chemistry , simple (philosophy) , field (mathematics) , basis set , basis (linear algebra) , classical mechanics , statistical physics , molecular dynamics , chemistry , physics , mathematics , geometry , quantum mechanics , engineering , density functional theory , pure mathematics , philosophy , epistemology , field programmable gate array , embedded system
We have modified the MM2(80) molecular mechanics force field for alcohols and ethers to reproduce geometric trends predicted by ab initio calculations with the 4‐21G basis set. The results obtained with the modified force field are consistent with experimental evidence.