TY - JOUR
T1 - Molecular orbital studies of luminescent silver(I) chalcogenido clusters [Ag4(μ-dppm)4(μ4-E)]2+ (dppm = Ph2PCH2PPh2)
AU - Wang, Chun-Ru
AU - Lo, Kenneth Kam-Wing
AU - Yam, Vivian Wing-Wah
PY - 1997/1/21
Y1 - 1997/1/21
N2 - The electronic structures of the μ4-chalcogenido silver(I) complexes [Ag4(μ-dppm)4(μ4-E)] [O3SCF3]2 (E = S 1, Se 2 or Te 3; dppm = Ph2PCH2PPh2) have been calculated by use of the Fenske-Hall molecular orbital method. The results indicate that complexes 1-3 show similar electronic structures, with the highest occupied molecular orbital being mainly of Ag-E character while the lowest unoccupied molecular orbital is of metal-metal interaction character. A correlation between the results of these calculations with the spectroscopic properties of this class of complexes is described.
AB - The electronic structures of the μ4-chalcogenido silver(I) complexes [Ag4(μ-dppm)4(μ4-E)] [O3SCF3]2 (E = S 1, Se 2 or Te 3; dppm = Ph2PCH2PPh2) have been calculated by use of the Fenske-Hall molecular orbital method. The results indicate that complexes 1-3 show similar electronic structures, with the highest occupied molecular orbital being mainly of Ag-E character while the lowest unoccupied molecular orbital is of metal-metal interaction character. A correlation between the results of these calculations with the spectroscopic properties of this class of complexes is described.
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M3 - RGC 22 - Publication in policy or professional journal
SN - 0300-9246
SP - 227
EP - 229
JO - Journal of the Chemical Society - Dalton Transactions
JF - Journal of the Chemical Society - Dalton Transactions
IS - 2
ER -