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標題: Density functional studies of {Mo(eta(5)-Cp)(CO)(2)}(2)(mu-H)(mu-PMe2) , {Mo(eta(5)-Cp)(CO)(2)}(2)(mu-PMe2) (-) and {Mo(eta(5)-Cp)(CO)(3)}(2) : Do the metal-metal bonds exist?
作者: Hong, F.E.
Chang, Y.C.
關鍵字: molecular-orbital calculations;dimolybdenum complexes;binuclear;carbonyls;bridging phosphido;crystal-structure;hydrogen bridges;ab-initio;molybdenum;phosphorus;chemistry
Project: Bulletin of the Chemical Society of Japan
期刊/報告no:: Bulletin of the Chemical Society of Japan, Volume 77, Issue 1, Page(s) 115-121.
Computational methods employing the Kohn-Sham description of density functional theory with the hybrid B3LYP-DFT means were used to investigate the nature of the metal-metal interactions of [(Mo(eta(5)-Cp)(CO)(2))(2)(mu-H)- (mu-PMe2)] 1 and its deprotonated form, [{Mo(eta(5)-Cp)(CO)(2)}(2)(mu-PMe2)](-) 4 as well as a dimeric compound, [(Mo(eta(5)-Cp)(CO)(3)}(2)] 3. Both the Boys localization procedures as well as NBO analysis were performed to probe the character of the localized orbitals for all the three compounds. Consequently, a direct molybdenum-molybdenum bond was found in compound 3 and 4. However, there is neither a direct metal-metal bond found in 1 at its singlet ground state nor any unpaired electron around each metal center.
ISSN: 0009-2673
DOI: 10.1246/bcsj.77.115
Appears in Collections:期刊論文

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