| 包括d轨道的NMR化学位移的INDO/GIAO微扰理论 |
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| 引用本文： | 吴伟雄,游效曾,戴安邦. 包括d轨道的NMR化学位移的INDO/GIAO微扰理论[J]. 无机化学学报, 1986, 2(4): 84-89 |
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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： | 南京大学配位化学研究所(吴伟雄，游效曾)，南京大学配位化学研究所(戴安邦) |
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| 摘 要： | 本文推广了计算~(18)C化学位移的INDO/GIAO方法,以进行~(15)N、~(17)O以及过渡元素配合物的~(18)C化学位移计算。通过N,O及Fe的INDO参数的优化选择,计算的~(15)N、~(17)O以及配合物(C_5H_5)Fe(CO)_2CN,(C_5H_4)_2Fe(COH)_2及(C_5H_4)_2Fe(CH_2OH)_2的~(18)C化学位移符合实验结果,同时发现计算的原子净电荷ρ(M)和σ~d(M)之间存在良好的线性关系。
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| 关 键 词： | INDO/GIAO ~(13)C、~(15)N、~(17)O的化学位移 二茂铁衍生物 |
INDO/GIAO PERTUBATION METHOD OF NMR CHEMICAL SHIFTS INCLUDING d ORBITALS |
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| Wu Weixiong,You Xiaozeng and Dai Anbang. INDO/GIAO PERTUBATION METHOD OF NMR CHEMICAL SHIFTS INCLUDING d ORBITALS[J]. Chinese Journal of Inorganic Chemistry, 1986, 2(4): 84-89 |
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| Authors: | Wu Weixiong You Xiaozeng Dai Anbang |
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| Abstract: | In this communication, we report the INDO/GIAO pertubation method to calculate 15N, 17O and 13C chemical shifts of metal complexes including d orbitals. By reparameterations of N, O and Fe INDO parameters, calculated 13N, 17O and 15C shieldings of (C5H5)Fe(CO)2CN, (C5H4) Fe(COH)2 and (C5H4) Fe (CH2OH)2 are in good agreement with experiments. Moreover, a good linear relationship between net charge p(M) and 4 (M) of nuclear M has been shown. |
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| Keywords: | INDO/GIAO 13C I5N 17O chemical shift ferrocene derivative |
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