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Force field calculations (MM3) on glyoxal, quinones, and related compounds

✍ Scribed by Norman L. Allinger; Yi Fan

Publisher
John Wiley and Sons
Year
1994
Tongue
English
Weight
991 KB
Volume
15
Category
Article
ISSN
0192-8651

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✦ Synopsis

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.

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