Density functionals for calculating NMR 1JCH coupling constants in electron-rich systems

被引：7
|
作者：
Neto, Alvaro Cunha [1 ]
dos Santos, Francisco P. [1 ]
Paula, Alex S. [1 ]
Tormena, Claudio F. [1 ]
Rittner, Roberto [1 ]
机构：
[1] Univ Estadual Campinas, Inst Chem, Chim Organ Phys Lab, BR-13084971 Campinas, SP, Brazil
来源：
CHEMICAL PHYSICS LETTERS | 2008年 / 454卷 / 1-3期
基金：
巴西圣保罗研究基金会;
关键词：
D O I：
10.1016/j.cplett.2008.01.052
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：
Several DFT exchange-correlation functionals were used to calculate one-bond carbon-hydrogen spin-spin coupling constant ((1)J(CH)) for halocyclohexanes and 2-substituted-tetrahydropyrans. The prediction of (1)J(CH) for halocyclohexanes using the B3LYP and BLYP functionals gave better results than other functionals, while the PBE functional showed to be more appropriate to predict (1)J(CH) for some electron-rich systems-the tetrahydropyran derivatives. (c) 2008 Elsevier B.V. All rights reserved.
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页码：129 / 132
页数：4
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