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591. 3JHH2: NMR Vicinal Proton-Proton Coupling Constants
Package
by Keisuke Imai and Eiji Osawa, Department of Chemistry, Faculty of Science, Hokkaido University, Sapporo 060, Japan This is a package of three independent programs: 3JHHM, 3JHHFL and 3JHHOPT. Program 3JHHM calculates NMR vicinal proton-proton coupling constants across a Csp3-Csp3 bond using an extended multiparametric Karplus equation.This program is designed to handle flexible molecules advantageously. Program 3JHHFL creates three files for the program 3JHHOPT after reading in information on the observed coupling constants based on which a new set of optimized parameters will be set up. The first file contains the name and observed coupling constants. The second and third files contain population-weighted averages of geometrical and electronegativity terms. Program 3JHHOPT optimizes parameters of the extended multiparametric Karplus equation for the calculation of vicinal proton-proton coupling constants. The method of optimization used in this program is a combination of the linear least-squares and the SIMPLEX methods. This system will be distributed in ANSI D (VAX COPY) multiple file format. FORTRAN 77 (VAX) Lines of Code: 5406 |