Ab initio model to predict NMR shielding tensors for solutes in liquid crystals

被引：18

作者：

Mennucci, B

Cammi, R

机构：

[1] Univ Pisa, Dipartimento Chim & Chim Ind, I-56126 Pisa, Italy

[2] Univ Parma, Dipartimento Chim Gen & Inorgan, I-43100 Parma, Italy

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2003年 / 93卷 / 02期

关键词：

anisotropic solvents; liquid crystals; NMR; nuclear shielding; GIAO; quantum mechanical calculations; ORIENTATIONAL ORDER; MAGNETIC-PROPERTIES; IONIC-SOLUTIONS; SOLVENT; IMPLEMENTATION; DERIVATIVES; PARAMETERS; SHAPE;

D O I：

10.1002/qua.10541

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：

We present a model for the ab initio calculation of the nuclear magnetic shielding tensors for molecules in liquid crystalline solvents. The electrostatic interactions between the solute and the anisotropic solvent are described within the integral equation formalism (IEF) framework and the shielding tensors are calculated at the density functional theory linked to the gauge invariant atomic orbital (GIAO) approach. The IEF-GIAO approach is tested on the calculation of the shielding tensors for the different nuclei of CH3CN and C6H5NO2 in positive and negative anisotropic solvents. (C) 2003 Wiley Periodicals, Inc.

引用

页码：121 / 130

页数：10

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