Ab Initio Prediction of ^29Si-NMR Chemical Shifts |
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作者姓名: | CHUShidong LIYingxia SONGNi GUANHuashi |
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作者单位: | InstituteofMarineDrugs,OceanUniversityofQingdao,Qingdao266003,P.R.China |
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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 MPWlPW91/6-311 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.
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关 键 词: | 化学位移 预报 屏蔽效应 氯化物 硅元素 |
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