ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

Theoretical interpretation of substituent effects on C:O stretching vibration of s-trans and s-cis conformations of α,β-unsaturated carbonyl compounds

A. Perjéssy and R. Ponec

Department of Organic Chemistry, Faculty of Natural Sciences, Komenský University, CS-842 15 Bratislava

Abstract: The transmission of the substituent effect in several series of α,β-unsatd. arom. compds. was analyzed on the basis of SCF-LCI perturbation theory. The proposed approach permits not only the theor. calcn. of ρ for LFER between carbonyl stretching frequencies and substituent consts., σ, but also assignment of the actual conformation of α,β-unsatd. carbonyl compds.

Full paper in Portable Document Format: 384a471.pdf

Chemical Papers 38 (4) 471–478 (1984)