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Force field calculations (MM3) on glyoxal, quinones, and related compounds
Author(s) -
Allinger Norman L.,
Fan Yi
Publication year - 1994
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.540150302
Subject(s) - chemistry , force field (fiction) , computational chemistry , glyoxal , dipole , conjugated system , ab initio , field (mathematics) , organic chemistry , physics , quantum mechanics , mathematics , pure mathematics , polymer
A general force field type of calculation has been devised in connection with MM3 to treat 1,2‐ and 1,4‐diketones, both when they are not conjugated (as in derivatives of glyoxal) and when they are conjugated (as in derivatives of ortho ‐ and para ‐benzoquinone). The molecular structures, moments of inertia, dipole moments, and vibrational spectra have been examined for about 15 compounds, some in several conformations. Ab initio calculations (6‐31G*) have been used to determine quantities that have not been previously defined by experiment. In general, the force field permits the calculation of the structures with high accuracy, and the spectroscopic and conformational energy data with fair accuracy. © 1994 by John Wiley & Sons, Inc.