Deuterium isotope effects on 17O chemical shifts of intramolecularly hydrogen bonded systems

被引：16

作者：

Bolvig, S

Hansen, PE

Wemmer, D

Williams, P

机构：

[1] Roskilde Univ, Dept Chem & Life Sci, DK-4000 Roskilde, Denmark

[2] Univ Calif Berkeley, Lawrence Berkeley Lab, Natl Tritium Labelling Facil, Berkeley, CA 94720 USA

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1999年 / 509卷 / 1-3期

关键词：

O-17 chemical shifts; isotope effects on chemical shifts; (5)Delta O-17(OD); intramolecular hydrogen bonding;

D O I：

10.1016/S0022-2860(99)00219-7

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Deuterium isotope effects on O-17 chemical shifts are studied in a series of intramolecularly hydrogen bonded o-hydroxy acyl aromatics and beta-diketones. Geometries and chemical shifts are calculated using DFT ab initio methods, Relationships between hydrogen bond strength represented as either R-O ... O, RO-H or R-O ... H, and the experimental parameters, (5)Delta(17)O(OD) and delta(17)O are demonstrated for non-tautomeric compounds. These plots do also provide a method for establishing tautomerism in new compounds. (5)Delta(17)O(OD) as well as delta(17)O are found to be dominated by hydrogen bonding in terms of RO-H or R-O ... H distances and not influenced very much by the R-O ... O distance. (C) 1999 Elsevier Science B.V. All rights reserved.

引用

页码：171 / 181

页数：11

共 56 条

[1] Unraveling the electronic and vibrational contributions to deuterium isotope effects on 13C chemical shifts using ab initio model calculations.: Analysis of the observed isotope effects on sterically perturbed intramolecular hydrogen-bonded o-hydroxy acyl aromatics [J].