| CALCULATION OF NMR CHEMICAL SHIFTS INCLUDING d ORBITAL BY INDO/σ METHOD |
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| 作者姓名： | 吴伟雄 游效曾 戴安邦 |
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| 作者单位： | Coordination Chemistry Institute，Nanjing University，Coordination Chemistry Institute，Nanjing University，Coordination Chemistry Institute，Nanjing University |
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| 摘 要： | We have designed a new INDO/σ program which may calculate the NMR chemical shifts with both appropriate computer time and accuracy.The ~(190F and ~(13)C chemical shifts for simple CF_nCl_(4-n) compounds and a transition metal complex, Fe(C_5H_5)(CO)_2CN have been calculated accordingly. A satisfactory linear relation ship is found between the calculated value and experimental data.It affords a reliable basis for the calculation of chemical shifts of large molecules and transition metal complexes.
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