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  • Computational Chemistry and Molecular Modeling  (1)
  • Wiley-Blackwell  (1)
  • 1
    Electronic Resource
    Electronic Resource
    New York, NY [u.a.] : Wiley-Blackwell
    Journal of Computational Chemistry 16 (1995), S. 449-453 
    ISSN: 0192-8651
    Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology , Computer Science
    Notes: We used the comparative molecular field analysis (CoMFA) method to correlate the rate constant (log k) for the SN2 reaction of benzyl benzenesulfonates and p-methoxybenzylamines. Molecular fields calculated with a C+ probe produced a good correlation with a small standard deviation and a high correlation coefficient with cross validation. This study demonstrated that CoMFA is an excellent method in predicting the physicochemical properties of the molecule such as LUMO energy and rate constants. © 1995 by John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
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