期刊
JOURNAL OF COMPUTATIONAL CHEMISTRY
卷 35, 期 18, 页码 1388-1394出版社
WILEY
DOI: 10.1002/jcc.23638
关键词
NMR spectroscopy; density functional theory; scaling factors; structure elucidation; structure conformation
资金
- Centre for Advanced Imaging, The University of Queensland
Calculation of NMR chemical shifts and coupling constants using quantum mechanical calculations [density functional theory (DFT)], has become a very popular tool for the determination of conformation and the assignment of stereochemistry within a molecule. We present the scaling factors (linear regression parameters) from 10 DFT methods for 10 commonly used NMR solvents using the same set of reference compounds. The results were compared with the corresponding gas-phase calculations to assess the inclusion of the polarizable continuum model for solvent effects. (C) 2014 Wiley Periodicals, Inc.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据