Ab initio study of luminescent chalcogenido silver(I) clusters [Ag4(μ,-H2PCH2PH2)4(μ4-E)]2+

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Original languageEnglish
Pages (from-to)91-96
Journal / PublicationChemical Physics Letters
Issue number1-2
Publication statusPublished - 8 Nov 1996
Externally publishedYes


Ab initio calculations have been performed on the chalcogenido silver(I) model complexes [Ag4(μ-H2PCH2PH2)4(μ,4-E)]2+ and their cores [Ag44-E)]2+ (E = S, Se and Te) at the RHF/3-21G level. The results reveal a chalcogenido-based HOMO and metal-based LUMO. It is envisaged that the excited states of luminescent silver(I) clusters [Ag4-(μ-dppm)4-(μ4-E)]2+ bear a high parentage of ligand-to-metal charge-transfer LMCT (E2- → Ag4) character, mixed with a metal-centred MC (ds/dp) state.