The First Series of Luminescent (μ4-Chalcogenido)silver (I) Clusters

Inorganic Chemistry

Volumn 35, Issue 18, 1996, Pages 5116-5117

  Yam, Vivian Wing Wah ^a   Lo, Kenneth Kam Wing ^a   Wang, Chun Ru ^a   Cheung, Kung Kai ^a  

^a UNIVERSITY OF HONG KONG   (Hong Kong)

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Indexed keywords

EID: 0000655472     PISSN: 00201669     EISSN: None     Source Type: Journal    
DOI: 10.1021/ic960374m     Document Type: Article

References (38)

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38. 2+. This nonparametrized model is based on a self-consistent-field method, which is an approximation of the Hartree-Fock-Roothaan procedure. The geometry of each complex was taken directly from that crystallographically determined for complexes 1-3 with hydrogen atoms replacing the phenyl groups on the dppm ligand. The basis sets employed were those provided with the Fenske-Hall program package (version 5.1 ). The calculation results revealed that the HOMO's consist of chalcogenide-based contributions (ca. 50%) with some metal-based character (ca. 40%), while the LUMO's are almost entirely metal-based in character (>90%).