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KMID : 1059519890330060571
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Journal of the Korean Chemical Society
1989 Volume.33 No. 6 p.571 ~ p.576
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The Electronic Structure and Reactivity of Transition Metal Complexes (Ⅱ). Molecular Orbital Studies of the Series [M(NH3)5Cl]2+ (M = Cr, Co, Ru, Rh, Os, Ir) by the Relativistically Parameterized Extended Huckel Method
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Chung Jong-Jae
Yeo Hwhan-Jin
Choi Jong-Ha
Cho Lee-Yeung
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Abstract
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The relativistically parameterized Extended Huckel (REX) calculations are carried out for [M(NH3)5Cl]2+ (M = Cr, Co, Ru, Rh, Os, Ir). The calculated orbital and overlap populations agree with experimental data. The REX calculations on the electronic structure have been also compared with nonrelativistic EHT results. A π-bonding in M-Cl bond is founded to be more important for the d3, d5 complexes than the d6 system.
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KEYWORD
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