Ab Initio Prediction of ^(29)Si-NMR Chemical Shifts

作     者：CHU Shidong LI Yingxia SONG Ni GUAN Huashi 

作者机构：Institute of Marine DrugsOcean University of QingdaoQingdao 266003P.R.China 

出 版 物：《Journal of Ocean University of Qingdao》 (青岛海洋大学学报(英文版))

年 卷 期：2002年第1卷第1期

页      面：63-65页

学科分类：081704[工学-应用化学] 07[理学] 08[工学] 0817[工学-化学工程与技术] 070302[理学-分析化学] 0703[理学-化学] 

主　　题：Si-NMR Chemical Shift ab initio prediction Density Functional Theory 

摘      要：The ability of several ab initio models to predict experimental 29Si-NMR chemical shift is examined. The shielding values of trimethylsilyl chloride (A), t-butyldimethylsilyl chloride (B) and allyltrimethylsilane (C) are calculated by GIAO , CSGT and IGAIM methods, using HF/6-31G*, B3LYP/6-31G*, HF/6-311+G **, B3LYP/6-311+G ** and MPW1PW91/6-311+G ** models respectively. The 29Si chemical shifts calculated by GIAO method using HF/6-311+G ** model are highly in agreement with those obtained experimentally. All of the models above reproduce the trends of chemical shifts in all cases studied, suggesting that the models are of practical value.