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Intrinsic long range deuterium isotope effects on C-13 NMR chemical shifts as a conformational probe of benzene derivatives

Vikić-Topić, Dražen; Meić, Zlatko; Novak, Predrag; Plavec, Janez; Kovaček, Damir (1999) Intrinsic long range deuterium isotope effects on C-13 NMR chemical shifts as a conformational probe of benzene derivatives. Croatica Chemica Acta, 72 (4). pp. 967-974. ISSN 0011-1643

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Abstract

C-13 NMR spectra of molecules containing one or two benzene rings linked with CH=CH2, CH=CH (trans- or cis-), C=C and CH=N groups revealed the existence of long range deuterium isotope effects on C-13 chemical shifts. It was found that deuterium isotope effects over six bonds ((6)Delta) are related to the conformation of investigated molecules. Molecular torsional angles were calculated by ab initio HF/6-31G* and AM1 semi-empirical calculations. Very good linear correlations were established between experimentally observed (6)Delta and theoretical torsional angles obtained from ab initio and semi-empirical calculations.

Item Type: Article
Uncontrolled Keywords: C-13 NMR; long range deuterium isotope effects; conformational dependence; cis-stilbene; molecular-structure; trans-stilbene; one-bond; dependence; spectra; benzylideneaniline; hyperconjugation; hybridization; cations
Subjects: NATURAL SCIENCES > Chemistry
Divisions: NMR Center
Projects:
Project titleProject leaderProject codeProject type
Izotopno obilježavanje i molekulske spektroskopijeGoran Baranović00980802MZOS
Mehanizam razgradnje biopolimera tijekom procesa ekstruzijeBranko Tripalo058202MZOS
Depositing User: Dražen Vikić-Topić
Date Deposited: 25 Nov 2013 13:20
Last Modified: 28 Feb 2014 12:51
URI: http://fulir.irb.hr/id/eprint/1116

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