Silicon-29 NMR chemical shifts of organosilicons as studied by the FPT CNDO/2 method.
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概要
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The <SUP>29</SUP>Si chemical shifts of silicon hydrides and fluorosilanes were calculated by means of the FPT method within the CNDO/2 framework. It was found that, by a small revision of the formula for the off-diagonal elements of the core Hamiltonian matrix in the CNDO/2 method, the calculated results agree well with the gross trend of the experimental values of the <SUP>29</SUP>Si chemical shifts in the literature. Further, the relationship between the <SUP>29</SUP>Si chemical shift and the electronic structure was discussed.
- 公益社団法人 日本化学会の論文
著者
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Takayama Toshio
Department Of Applied Chemistry Faclty Of Engineering Kanagawa University
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Ando Isao
Department Of Chemistry And Materials Science Tokyo Institute Of Technology
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