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

PDF - Published Version Download (105kB)

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 title Project leader Project code Project type Izotopno obilježavanje i molekulske spektroskopije Goran Baranović 00980802 MZOS Mehanizam razgradnje biopolimera tijekom procesa ekstruzije Branko Tripalo 058202 MZOS
Depositing User:	Dražen Vikić-Topić
Date Deposited:	25 Nov 2013 13:20
URI:	http://fulir.irb.hr/id/eprint/1116

Actions (login required)

View Item