Molecular orbital studies of luminescent tetranuclear copper(I) complexes

Chun-Ru Wang; Kenneth Kam-Wing Lo; Wendy Kit-Mai Fung; Vivian Wing-Wah Yam

doi:10.1016/S0009-2614(98)01064-1

Molecular orbital studies of luminescent tetranuclear copper(I) complexes

Chun-Ru Wang
, Kenneth Kam-Wing Lo
, Wendy Kit-Mai Fung
, Vivian Wing-Wah Yam

Research output: Journal Publications and Reviews › RGC 21 - Publication in refereed journal › peer-review

18 Citations (Scopus)

Abstract

The electronic structures of the tetranuclear copper(I)complexes [Cu₄(μ-H₂PCH₂PH₂) ₄(μ₄-E)]²⁺ [E = S(1c), Se(2c)] and [Cu₄(μ-H₂PCH₂PH₂) ₄(μ₄-η¹,η ²-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.

Original language	English
Pages (from-to)	505-514
Journal	Chemical Physics Letters
Volume	296
Issue number	5-6
DOIs	https://doi.org/10.1016/S0009-2614(98)01064-1
Publication status	Published - 13 Nov 1998
Externally published	Yes

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@article{2d0adf00385e4dbc9fc760009957669b,

title = "Molecular orbital studies of luminescent tetranuclear copper(I) complexes",

abstract = "The electronic structures of the tetranuclear copper(I)complexes [Cu4(μ-H2PCH2PH2) 4(μ4-E)]2+ [E = S(1c), Se(2c)] and [Cu4(μ-H2PCH2PH2) 4(μ4-η1,η 2-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. {\textcopyright} 1998 Elsevier Science B.V. All rights reserved.",

author = "Chun-Ru Wang and Lo, \{Kenneth Kam-Wing\} and Fung, \{Wendy Kit-Mai\} and Yam, \{Vivian Wing-Wah\}",

year = "1998",

month = nov,

day = "13",

doi = "10.1016/S0009-2614(98)01064-1",

language = "English",

volume = "296",

pages = "505--514",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier B.V.",

number = "5-6",

}

TY - JOUR

T1 - Molecular orbital studies of luminescent tetranuclear copper(I) complexes

AU - Wang, Chun-Ru

AU - Lo, Kenneth Kam-Wing

AU - Fung, Wendy Kit-Mai

AU - Yam, Vivian Wing-Wah

PY - 1998/11/13

Y1 - 1998/11/13

N2 - The electronic structures of the tetranuclear copper(I)complexes [Cu4(μ-H2PCH2PH2) 4(μ4-E)]2+ [E = S(1c), Se(2c)] and [Cu4(μ-H2PCH2PH2) 4(μ4-η1,η 2-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.

AB - The electronic structures of the tetranuclear copper(I)complexes [Cu4(μ-H2PCH2PH2) 4(μ4-E)]2+ [E = S(1c), Se(2c)] and [Cu4(μ-H2PCH2PH2) 4(μ4-η1,η 2-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.

UR - https://www.scopus.com/pages/publications/0000667210

UR - https://www.scopus.com/pages/publications/0000667210#tab=impact

U2 - 10.1016/S0009-2614(98)01064-1

DO - 10.1016/S0009-2614(98)01064-1

M3 - RGC 21 - Publication in refereed journal

SN - 0009-2614

VL - 296

SP - 505

EP - 514

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 5-6

ER -

Molecular orbital studies of luminescent tetranuclear copper(I) complexes

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