Calculation of the carbon-13 NMR chemical shifts of some organic compounds using the improved virtual orbital method.
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概要
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Using the wavefunction obtained from the improved virtual orbital (IVO) method proposed by Huzinaga, the <SUP>13</SUP>C NMR chemical shifts in some organic compounds (acetylene, ethylene, ethane, pentane, benzene, pyridine and acetone) have been calculated and compared with those obtained from the ordinary SCF-MO method. If the molecule considered is small, highly symmetric and non-polar, it can be expected that there is little difference in the calculated values between these two methods. If the molecule considered is rather large or polar, modification of the calculated values are apt to be induced by the IVO method. As far as qualitative tendencies of the chemical shifts of carbon in a molecule are concerned, both methods give similar results.
- 公益社団法人 日本化学会の論文
著者
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Ando Isao
Department Of Chemistry And Materials Science Tokyo Institute Of Technology
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KONDO Masahiro
Department of Basic Veterinary Sciences, The United Graduate School of Veterinary Sciences, Gifu University
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