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Molecular mechanics calculations (MM2 and MM3) on enamines and aniline derivatives (1994)

Allinger, N. L. ; Yan, Liqun ; Chen, Kuohsiang

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

Journal of Computational Chemistry 15 (1994), S. 1321-1330

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ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: The MM2 and MM3 force fields have been extended to cover this class of compounds. Structures, vibrational spectra, and other data for 13 compounds were examined and can be reproduced satisfactorily by MM3. Except for the spectra, the other data can be reproduced somewhat less well by MM2. © 1994 by John Wiley & Sons, Inc.

Additional Material: 14 Tab.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540151202

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