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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
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