Theoretical studies on metal-metal interaction and luminescence of a dinuclear [AuS2PH2]2 complex

被引：3

作者：

Jiao, Yu-Qiu ^{[1
,2
]}

Lu, Gui-Wu ^{[1
,2
]}

Zhao, Kun ^{[1
]}

Chen, Yu ^{[2
]}

Lan, Jian-Hui ^{[3
]}

Shao, Chang-Jin ^{[1
]}

Wang, Ai-Jun ^{[1
]}

Zhang, Peng ^{[1
]}

Zhang, Wan-Song ^{[1
]}

Zhou, Guang-Gang ^{[1
]}

Yang, Zhen-Qing ^{[1
]}

Wang, Min ^{[1
]}

机构：

[1] China Univ Petr, Dept Math & Phys, Beijing 102249, Peoples R China

[2] China Univ Petr, Coll Chem Engn, State Key Lab Heavy Oil Proc, Beijing 102249, Peoples R China

[3] Beijing Univ Chem Technol, Coll Chem Engn, Beijing 100029, Peoples R China

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2010年 / 957卷 / 1-3期

关键词：

Excited state; Aurophilic interaction; Luminescent Au complex; BINUCLEAR GOLD(I) COMPLEXES; CLOSED-SHELL ATTRACTION; EFFECTIVE CORE POTENTIALS; EXCITED-STATE; MOLECULAR CALCULATIONS; AUROPHILIC ATTRACTION; YLIDE COMPLEXES; LIGANDS; EMISSION; AU;

D O I：

10.1016/j.theochem.2010.04.030

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The ground- and excited-state structures of [AuS2PH2](2) are optimized by the MP2 and CIS methods, respectively. The calculated Au-Au distances of [AuS2PH2](2) indicate the presence of metallophilic attraction between the two Au atoms, which is weak in the ground state structure (Au-Au distance: 3.073 angstrom) but greatly enhanced in the lowest-energy triplet excited-state structure (Au-Au distance: 2.716 angstrom). On the basis of the MP2- and CIS-optimized structures, the TD-DFT method is employed to calculate the spectra of [AuS2PH2](2) and the results show that [AuS2PH2](2) possesses the (1.3)[d*(sigma)(Au)s(sigma)(Au)] lowest-energy excited states. In the luminescence, the Au-Au interaction plays a key role and the strong Au-Au interaction can result in a red shift to the visible region. (C) 2010 Elsevier B.V. All rights reserved.

引用

页码：1 / 5

页数：5

共 50 条

[41] INSIGNIFICANCE OF METAL-METAL BONDING IN ANTIFERROMAGNETISM OF COPPER (2) CARBOXYLATE DIMERS
GOODGAME, DM
HILL, NJ
MARSHAM, DF
SKAPSKI, AC
SMART, ML
TROUGHTON, PG
JOURNAL OF THE CHEMICAL SOCIETY D-CHEMICAL COMMUNICATIONS, 1969, (12): : 629 - +
[42] METAL-METAL BONDING IN [RE2X8]2- IONS AND OTHER METAL ATOM CLUSTERS
COTTON, FA
INORGANIC CHEMISTRY, 1965, 4 (03) : 334 - &
[43] SYNTHESIS AND CHARACTERIZATION OF MODEL METAL-METAL COMPLEXES OF DIACETYLENES .2.
AGHATABAY, N
BAYAT, C
TURKISH JOURNAL OF CHEMISTRY, 1995, 19 (02): : 142 - 145
[44] CRYSTAL STRUCTURES OF 2 IRON CARBONYLS CONTAINING METAL-METAL BONDS
BRYAN, RF
WEBER, HP
ACTA CRYSTALLOGRAPHICA, 1966, S 21 : A138 - &
[45] STUDIES ON INTERACTION OF ISOCYANIDE WITH TRANSITION-METAL COMPLEXES .24. INTERMOLECULAR METAL-METAL INTERACTION IN CHLOROTRIS(2,6-DIMETHYL-4-BROMOPHENYL ISOCYANIDE)RHODIUM(I)
YAMAMOTO, Y
WAKATSUKI, Y
YAMAZAKI, H
ORGANOMETALLICS, 1983, 2 (11) : 1604 - 1607
[46] The nature of bonding in metal-metal singly bonded coinage metal dimers: Cu2, Ag2 and Au2
Radenkovic, Slavko
Danovich, David
Shaik, Sason
Hiberty, Philippe C.
Braida, Benoit
COMPUTATIONAL AND THEORETICAL CHEMISTRY, 2017, 1116 : 195 - 201
[47] ABINITIO RELATIVISTIC EFFECTIVE CORE POTENTIAL STUDIES OF METAL-METAL AND METAL-HYDROGEN BONDING IN PD2, PT2, PDH AND PTH
BASCH, H
COHEN, D
TOPIOL, S
ISRAEL JOURNAL OF CHEMISTRY, 1980, 19 (1-4) : 233 - 241
[48] Magnetic exchange in [Mn2(μ-O)3(tmtacn)2]2+:: Metal-metal bonding or superexchange?
Delfs, CD
Stranger, R
INORGANIC CHEMISTRY, 2000, 39 (03) : 491 - 495
[49] STEREOCHEMISTRY OF THE METAL-METAL BOND - STRUCTURES OF 3 COMPLEXES OF THE TYPE [L2M-PR2]2
KELLER, E
VAHRENKAMP, H
CHEMISCHE BERICHTE-RECUEIL, 1979, 112 (05): : 1626 - 1634
[50] Theoretical Investigations of Lu2C84: Unexpected Impact of Metal Electronic Configuration toward the Metal-Metal σ-Bond in Fullerene
Zheng, Hong
Dang, Haiping
Zhao, Yaoxiao
Gu, Yong-Xin
Li, Mengyang
Li, Qiao-Zhi
Zhao, Xiang
INORGANIC CHEMISTRY, 2020, 59 (14) : 10113 - 10122

← 1 2 3 4 5 →