Ab Initio Prediction of ^29Si-NMR Chemical Shifts

• 作 者: CHUShidong LIYingxia SONGNi GU
• 机 构: InstituteofMarineDrugs
• 出 处: 青岛海洋大学学报：英文版
• 发表日期: 2002年1期
• 关键词: 化学位移 预报 屏蔽效应 氯化物 硅元素 Si-NMR Chemical Shift ab initio prediction Density Funct

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