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Molecular mechanics studies of acyl halides: II. Vibrational spectra (1998)

Shim, Joong-Youn ; Bowen, J. Phillip

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

Journal of Computational Chemistry 19 (1998), S. 1387-1401

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ISSN: 0192-8651

Keywords: acyl halides ; MM3 ; ab initio calculations ; IR ; Chemistry ; Theoretical, Physical and Computational Chemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: A newly developed acyl halide molecular mechanics (MM3) force field can accurately calculate molecular geometry, usually to within experimental error. The new force field can also calculate vibrational frequencies. The acyl halides studied were formyl halides, acetyl halides, propionyl halides, n-butyryl halides, 2-methylpropionyl halides, and 2,2-dimethylpropionyl halides. The rms deviation for vibrational frequencies was 28 cm-1. © 1998 John Wiley & Sons, Inc. J Comput Chem 19: 1387-1401, 1998

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

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