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化学学报
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化学学报 ›› 1998, Vol. 56 ›› Issue (6): 533-537. 上一篇    下一篇

研究论文

四唑及其衍生物的理论研究 2: 氯代四唑负离子的从头算

陈兆旭;肖鹤鸣;贡雪东   

  1. 南京理工大学化学系
  • 发布日期:1998-06-15

Theoretical study on tetrazole and its derivetives 2: Ab initio calculation of anions of monochlorotetrazole

CHEN ZHAOXU;XIAO HEMING;Gong Xuedong   

  • Published:1998-06-15

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用从头计算法, 取6-21G基组, 在MP2水平上, 计算研究了1H-和2H-四唑一氯取代物三种负离子的全优化几何构型和电子结构, 比较讨论了它们的芳香性和稳定性。发现三者均取平面构型, 其芳香性和稳定性次序为: 5-氯四唑负离子>2-氯四唑负离子>1-氯四唑负离子。预示了形成金属配合物时5-氯四唑作为配体的重要性和配位方式。

关键词: 稳定性, 从头计算法, 四唑 P, 氯化合物, 几何异构

Ab initio molecular orbital method has been used to study the anions of 1-chlorotetrazole (I), 2-chlorotetrazole(II) and 5-chlorotetrazole(III) at the MP2/6-31G level. Fully optimized geometries and electronic structures are obtained. All the title compounds are planar. Their aromaticity and stability are compared. The order of the aromaticity and stability is as follows: (III)>(I)>(II), which predicts the importance and coordination mode of 5-chlorotetrazole as a ligand when forming metallic complexes.

Key words: STABILITY, AB INITIO CALCULATION, TETRAZOLE P, CHLORINE COMPOUNDS, GEOMETRICAL ISOMERISM

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