Author:
Faure Robert,Llinas Jean-Richard,Vincent Emile-Jean,Rajzmann Michel
Abstract
During a general n.m.r. study of five-membered heterocycles with two hetero-atoms, we measured the 13C chemical shifts, the vicinal couplings [Formula: see text] and the long range couplings for a series of variously substituted isothiazoles. At that time we were able to compare the effects of the various substituents to the effect of the group of hetero-atoms and to demonstrate the pre dominant influence of dissymmetry of the latter on the values of the observed parameters. Moreover, a comparison with theoretical results based on a CNDO model showed deficiencies which justify the search for a representation better adapted, by the introduction of d orbitals, to the sulfur atom. Studies of CNDO parametrization for third row elements are being undertaken by other means. [Journal translation]
Publisher
Canadian Science Publishing
Subject
Organic Chemistry,General Chemistry,Catalysis
Cited by
22 articles.
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