Structure−Property Relationships of Prototypical Chiral Compounds:  Case Studies

Empirical rules based on chromophores, although beautifully simple, turn out to be too constrained to be of general use. This computational study of selected 3-methylhexane and camphor derivatives demonstrates the limitations of focusing on chromophores. We conclude that in a hybrid of experiment an...

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Published in:The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory Molecules, spectroscopy, kinetics, environment, & general theory, 2004-04, Vol.108 (15), p.2867-2870
Main Authors: Rinderspacher, B. Christopher, Schreiner, Peter R
Format: Article
Language:English
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Summary:Empirical rules based on chromophores, although beautifully simple, turn out to be too constrained to be of general use. This computational study of selected 3-methylhexane and camphor derivatives demonstrates the limitations of focusing on chromophores. We conclude that in a hybrid of experiment and theoretical computation lies the future of determining absolute configurations.
ISSN:1089-5639
1520-5215
DOI:10.1021/jp036256j