A computational study of 2JHH(gem) indirect spin-spin coupling constants in simple hydrides of the second and third periods

被引：14

作者：

Alkorta, Ibon ^{[1
]}

Provasi, Patricio F. ^{[2
]}

Aucar, Gustavo A. ^{[2
]}

Elguero, Jose ^{[1
]}

机构：

[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain

[2] NE Univ Argentina, Dept Phys, Corrientes, Argentina

来源：

MAGNETIC RESONANCE IN CHEMISTRY | 2008年 / 46卷 / 04期

关键词：

hydrides; geminal coupling constants; SOPPA;

D O I：

10.1002/mrc.2181

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Several theoretical methods have been used to compute (2)J(HH) in neutral, anionic and cationic HXH hydrides, X being the 14 nuclei from Li toCl (28 molecules). Since the calculations also provide (1)J(XH) spin-spin coupling constants (SSCC),these have also been analyzed. The best results were obtained using Second-order polarization propagator approximation (SOPPA)/sadJ. The geminal coupling constants appear to be dependent on the electronegativity of the X-atom. Copyright (C) 2008 John Wiley & Sons, Ltd.

引用

页码：356 / 361

页数：6

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