Relationship between calculated NMR data and intermolecular hydrogen bond properties in X-pyridine•••HF

被引：21

作者：

Ebrahimi, Ali ^{[1
]}

Habibi, Mostafa ^{[1
]}

Masoodi, Hamid Reza ^{[1
]}

Gholipour, Ali Reza ^{[1
]}

机构：

[1] Univ Sistan & Boluchestan, Dept Chem, Zahedan, Iran

来源：

CHEMICAL PHYSICS | 2009年 / 355卷 / 01期

关键词：

Intermolecular hydrogen bond; Isotropic; Anisotropy; Coupling constant; Aromaticity; Hammett coefficient; SPIN COUPLING-CONSTANTS; INDEPENDENT CHEMICAL-SHIFTS; NUCLEAR-MAGNETIC-RESONANCE; PROTON-TRANSFER; SCALAR COUPLINGS; COMPLEXES; AROMATICITY; GEOMETRIES; SPECTRUM; FLUORIDE;

D O I：

10.1016/j.chemphys.2008.11.004

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：

The effect of different substituents in para and metapositions on the NMR data of X-pyridine center dot center dot center dot HF complex has been studied at B3LYP/6-311++G(d,p) level of theory. The relationship between NMR data and electron donation of substituents has been investigated. The results of topological properties of electron charge density calculated using atoms in molecules (AIM) analysis can be used to predict some NMR data. The magnetism-based indices, nucleus independent chemical shift NICS(1) and its z component NICS(1)(zz), were used to investigate the ring aromaticity changes on complexation. A linear correlation between Hammett coefficients and some NMR data could be found with a good correlation coefficient. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：67 / 72

页数：6

共 58 条

[1] 4-[5-(4-Fluorophenyl)-3-isopropylisoxazol-4-yl]pyridin-2(1H)-one [J].