| 钒邻苯二酚双齿配合物从头算研究 |
| Ab initio STUDY OF VANADIUM CATECHOLATE BIDENTATE COMPLEXES |
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| 摘要: 运用Gaussian 94W量子化学程序包，采用LanL2DZ基组，对钒邻苯二酚双齿配合物结构单元V(cat)3n-(n=1,2)进行从头算研究。探讨这些配合物的稳定性、分子轨道能量、原子净电荷布居规律以及处于前沿的一些分子轨道的组成特征，为过渡金属双齿配合物的合成、分子组装及其在酶和蛋白质中的活性部位研究提供理论参考。 |
| 关键词: 钒配合物 邻苯二酚 双齿配合物 从头算 |
| 基金项目: |
| Abstract: The investigation of vanadium catecholate bidentate complexes V(cat)3n- (H2cat=catelchol, o-HOC6H4OH, n=1,2) as structural unit have been performed for ab initio calculation, applying Gaussian 94W software package and taking LanL2DZ basis set. The stabilities of the complexes, the energies of the molecular orbitals, the population regularities of the atomic net charges and the composition characteristics of some frontier molecular orbitals have been discussed. Some results obtained may be useful as theoretical references for the synthesis of the transition metal bidentate complexes, the molecular assembly analysis and the study of the active site in the enzymes and proteins, etc. |
| Keywords: vanadium complex catechol bidentate complex ab initio |
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| 郑康成,黄加多,沈勇,张水营.钒邻苯二酚双齿配合物从头算研究[J].无机化学学报,1999,15(1):74-77. |
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