Predicting experimental complexation-induced changes in 1H NMR chemical shift for complexes between metalloporphyrins and ligands using the Ab initio/GIAO-HF methodology

被引：6

作者：

Gomila, RM ^{[1
]}

Quiñonero, D ^{[1
]}

Garau, C ^{[1
]}

Frontera, A ^{[1
]}

Ballester, P ^{[1
]}

Costa, A ^{[1
]}

Deyà, PM ^{[1
]}

机构：

[1] Univ Illes Balears, Dept Quim, E-07071 Palma de Mallorca, Spain

来源：

CHEMICAL PHYSICS LETTERS | 2002年 / 360卷 / 1-2期

关键词：

D O I：

10.1016/S0009-2614(02)00805-9

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：

Ab initio calculations were carried out on several metalloporphyrins complexed to several ligands. The experimental spectra of metalloporphyrin-ligand complexes show large upfield shifts for the ligand proton signals compared to the free ligand. These shifts are caused by the proximity of the porphyrin pi-system. The H-1 NMR chemical shifts of these complexes were computed via ab initio calculations using the GIAO method at several levels of theory and the obtained values agree satisfactorily with experimental results. (C) 2002 Elsevier Science B.V. All rights reserved.

引用

页码：72 / 78

页数：7

共 10 条

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