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Ab initio and molecular mechanics (MM3) calculations on propargyl alcohol and derivatives

✍ Scribed by Eugene L. Stewart; Ulf Mazurek; J. Phillip Bowen

Publisher: John Wiley and Sons
Year: 1996
Tongue: English
Weight: 720 KB
Volume: 9
Category: Article
ISSN: 0894-3230
DOI: 10.1002/(sici)1099-1395(199602)9:2<66::aid-poc750>3.0.co;2-z

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✦ Synopsis

Ab initio calculations at both the Hartree-Fock and M~ller-Plesset (MP2) levels of theory utilizing various basis sets were carried out on propargyl alcohol and its derivatives. The results of these calculations were used in conjunction with available experimental data in the formulation of an MM3 force field for these compounds. The energetic data obtained via the ab initio calculations were modeled well within the MM3 formalism, and are in agreement with the experimental results to within 1 kcal mol-I. For those structural parameters which were the focus of this study, the calculated results agreed well with existing experimental and ab initb data. The vibrational frequencies are also in good agreement with only small deviations in a few modes of methyl propargyl ether and propargyl fluoride.

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