An empirical calculational method intended to give estimates of structures and energies
for
conformations of molecules. The method is based on the assumption of '
natural' bond lengths and angles,
deviation from which leads to
strain, and the existence of torsional interactions and attractive and/or repulsive
van der Waals and dipolar
forces between non-bonded atoms. The method is also called '
(empirical) force-field calculations'.
Source:
PAC, 1994, 66, 1077
(Glossary of terms used in physical organic chemistry (IUPAC Recommendations 1994))
on page 1142
Cite as:
IUPAC. Compendium of Chemical Terminology, 2nd ed. (the "Gold Book"). Compiled by
A. D. McNaught and A. Wilkinson. Blackwell Scientific Publications, Oxford (1997).
XML on-line corrected version: http://goldbook.iupac.org (2006-) created by M. Nic,
J. Jirat, B. Kosata; updates compiled by A. Jenkins. ISBN 0-9678550-9-8.
https://doi.org/10.1351/goldbook.
