Acta Chimica Sinica ›› 1994, Vol. 52 ›› Issue (12): 1145-1149.     Next Articles

Original Articles

α-Keggin结构钼硅四电子杂多蓝的量子化学研究

王恩波;王力耕;王惠忠;王作屏;张保建;赵成大   

  1. 东北师范大学化学系
  • 发布日期:1994-12-15

The quantum study on four-electron heteropoly blue of α-keggin structure

WANG ENBO;WANG LIGENG;WANG HUIZHONG;WANG ZUOPING;ZHANG BAOJIAN;ZHAO CHENGDA   

  • Published:1994-12-15

Semiempirical INDO method has been used for calcns. on four-electron Keggin structure heteropoly blue molybdosilicate. The frontier mol. orbitals, orbital energies, bond orders, and atomic charges have been obtained. It is indicated that the structure of the heteropoly blue molybdosilicate with Keggin structure is distorted. The highest occupied orbitals in which there is more composition of bridge oxygen Ob and Oc are consisted of orbitals of all atoms in the mol. Mulliken anal. shows that the reduced Mo atom has more neg. charge.

Key words: MOLECULAR ORBIT, QUANTUM CHEMISTRY, MOLYBDENUM COMPLEX, SILICON COMPLEX, HETEROPOLY BLUE

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