Citation: Zhi Da CHEN, Xiang Hui YI, Xian Ling KONG, Le Min LI, Jia Xi LU. NATURAL BOND ORBITAL ANALYSIS OF RED ROUSSINATE AND BLACK ROUSSINATE[J]. Chinese Chemical Letters, ;1996, 7(5): 467-470. shu

NATURAL BOND ORBITAL ANALYSIS OF RED ROUSSINATE AND BLACK ROUSSINATE

a State Key Laboratory of Rare Earth Materials Chemistry and Applications. Department of Chemistry, Peking University, Beijing, 100871;
b Fujian Institute of Research on the Structure of Matter, State Key Laboratory of Structure Chemistry, Fuzhou, 350002

Received Date: 8 November 1995

Fund Project: This project is supported by National Natural Science Foundation of China.

In the purpose of study on the electronic structure feature for the activation center of the FeMo-cofactor of the nitrogenase as well as activation process of a dinitrogen molecule.the black Roussinate with an Fe₄S₃ cluster core is regarded as the first modeling complex.In this paper,natural bond orbitals for the cluster anions of the black Roussinate and the related red Roussinate are calculated on the basis of the first-order density matrixes obtained by the use of DV-Xα SCC method,leading to reasonable bonding patterns.
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