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Digitale Medien

Conformational studies of 2-methylbutyronitrile and 3-methyl-1-pentyne by vibrational spectroscopy and molecular mechanics (1991)

Crowder, G. A. ; Carlisle, G. O.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 12 (1991), S. 880-884

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Details

ISSN: 0192-8651

Schlagwort(e): Computational Chemistry and Molecular Modeling ; Biochemistry

Quelle: Wiley InterScience Backfile Collection 1832-2000

Thema: Chemie und Pharmazie , Informatik

Notizen: Vibrational spectra were obtained for the structurally similar compounds 2-methylbutyronitrile and 3-methyl-1-pentyne, and vibrational assignments were made with the aid of normal coordinate calculations. Molecular mechanics calculations were also made, and each compound was shown to exist as a mixture of three conformers, with the most stable conformer being the one with the two methyl groups trans to each other. Results of the calculations are given.

Zusätzliches Material: 3 Tab.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1002/jcc.540120714

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