引用本文:
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.
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.
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.
NATURAL BOND ORBITAL ANALYSIS OF RED ROUSSINATE AND BLACK ROUSSINATE
摘要:
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.
English
NATURAL BOND ORBITAL ANALYSIS OF RED ROUSSINATE AND BLACK ROUSSINATE
Abstract:
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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