ISSN:
0749-1581
Keywords:
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The use of J coupling constants in determining the conformational states of flexible molecules is analysed. A general model is developed which allows a complete specification of the molecular conformation, taking into the proper account the coupling between different dihedral angles. The number of joined fractional populations to be determined increases dramatically with the number of coupled dihedral angles, but it can be substantially reduced by a reasonable partitioning of the potential. An illustrative example is fully developed to show that a simple analysis of forbidden sequences of staggered conformations allows a reliable solution in the case of two coupled internal rotations.
Additional Material:
1 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/mrc.1260230907
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