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A force field for allenes and for nonlinear acetylenes within the MM2 approximation
Author(s) -
Allinger Norman L.,
Pathiaseril Ahammadunny
Publication year - 1987
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.540080818
Subject(s) - force field (fiction) , nonlinear system , ab initio , field (mathematics) , unit (ring theory) , computational chemistry , ab initio quantum chemistry methods , chemistry , classical mechanics , physics , quantum mechanics , mathematics , molecule , pure mathematics , mathematics education
Geometries and heats of formation for allenes may now be calculated with an extended version of MM2. The torsional barriers about bonds in an acetylenic unit are much more complicated than originally thought, if the unit is nonlinear. Ab initio calculations have been used to show just what these torsional barriers are, and the MM2 force field has been adapted to this information.