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Molecular mechanics calculations (MM3) on nitriles and alkynes

✍ Scribed by Elisheva Goldstein; Buyong Ma; Jenn-Huei Lii; Norman L. Allinger

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 839 KB
Volume: 9
Category: Article
ISSN: 0894-3230
DOI: 10.1002/(sici)1099-1395(199604)9:4<191::aid-poc765>3.0.co;2-9

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✦ Synopsis

The MM3 force field has been extended to include the nitriles and alkynes. Structures, heats of formation, dipole moments and conformational equilibria for aliphatic nitriles and alkynes compounds are fitted to within experimental error. The vibrational spectra for aliphatic nitriles and alkynes were studied, and the experimental values were fitted to an rms error of about 30 cm-'. Previous MM2 studies of nitriles and alkynes left unresolved the length of the C,,-C, 3 bonds in isopropylnitrile, 3-methylbutyne, and tert-butylacetylene. In each of these compounds, previous M h 2 results disagree with experiment. The present MM3 studies and quantum mechanical calculations (MP2/6-31G** and B3LYP/6-31G*) confirmed the previous MM2 results.

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