| 包括d轨道的NMR化学位移的INDO/GIAO微扰理论 |
| INDO/GIAO PERTUBATION METHOD OF NMR CHEMICAL SHIFTS INCLUDING d ORBITALS |
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| 摘要: 本文推广了计算18C化学位移的INDO/GIAO方法,以进行15N、17O以及过渡元素配合物的18C化学位移计算。通过N,O及Fe的INDO参数的优化选择,计算的15N、17O以及配合物(C5H5)Fe(CO)2CN,(C5H4)2Fe(COH)2及(C5H4)2Fe(CH2OH)2的18C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σd(M)之间存在良好的线性关系。 |
| 关键词: INDO/GIAO 13C、15N、17O的化学位移 二茂铁衍生物 |
| 基金项目: |
| 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 ρ(M) and σd(M) of nuclear M has been shown. |
| Keywords: INDO/GIAO 13C,13N,17O chemical shift ferrocene derivative |
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| 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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