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Chiral force constants: Recommendations for the presentation of internal coordinate force constants
Author(s) -
Polavarapu P.L.
Publication year - 1993
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540140617
Subject(s) - force constant , enantiomer , sign (mathematics) , chemistry , chirality (physics) , molecule , computational chemistry , classical mechanics , physics , quantum mechanics , stereochemistry , mathematical analysis , mathematics , chiral symmetry , nambu–jona lasinio model , quark
Abstract Some force constants associated with the internal coordinates that sense handedness or chirality can have opposite signs in the enantiomers of chiral molecules. Examples of such force constants include interaction force constants between a torsional and stretching or bending internal coordinates. The sign reversal for these force constants in the enantiomers of chiral molecules or in opposite‐handed molecular segments is best recognized by labeling them as chiral force constants. Recognition of chiral force constants suggests that certain guidelines are to be followed in the presentation of internal coordinate force constants. © 1993 by John Wiley & Sons, Inc. © John Wiley & Sons, Inc.