Molecular orbital studies of luminescent tetranuclear copper(I) complexes

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

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Detail(s)

Original languageEnglish
Pages (from-to)505-514
Journal / PublicationChemical Physics Letters
Volume296
Issue number5-6
Publication statusPublished - 13 Nov 1998
Externally publishedYes

Abstract

The electronic structures of the tetranuclear copper(I)complexes [Cu4(μ-H2PCH2PH2) 44-E)]2+ [E = S(1c), Se(2c)] and [Cu4(μ-H2PCH2PH2) 4412-C≡C)]2+ (3c) have been studied using ab initio molecular orbital calculations. It has been found that the high-lying occupied molecular orbitals contain substantial character from the anti-bonding between the Cu(d) orbitals and the ligand orbitals. These molecular orbitals are also mixed with significant Cu(s,p) character. © 1998 Elsevier Science B.V. All rights reserved.

Citation Format(s)

Molecular orbital studies of luminescent tetranuclear copper(I) complexes. / Wang, Chun-Ru; Lo, Kenneth Kam-Wing; Fung, Wendy Kit-Mai; Yam, Vivian Wing-Wah.

In: Chemical Physics Letters, Vol. 296, No. 5-6, 13.11.1998, p. 505-514.

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