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 48 条

[1]

[Anonymous], 2003, J CHEM SOC DA

[2] AU22+ has bound excited states [J].

Barysz, M ;

Pyykkö, P .

CHEMICAL PHYSICS LETTERS, 2000, 325 (1-3) :225-231

[3] EXPERIMENTAL AND THEORETICAL-STUDIES OF DINUCLEAR GOLD(I) AND GOLD(II) PHOSPHORUS YLIDE COMPLEXES - OXIDATIVE ADDITION, HALIDE EXCHANGE, AND STRUCTURAL-PROPERTIES INCLUDING THE CRYSTAL AND MOLECULAR-STRUCTURES OF [AU(CH2)2PPH2]2 AND [AU(CH2)2PPH2]2(CH3)BRI [J].

BASIL, JD ;

MURRAY, HH ;

FACKLER, JP ;

TOCHER, J ;

MAZANY, AM ;

TRZCINSKABANCROFT, B ;

KNACHEL, H ;

DUDIS, D ;

DELORD, TJ ;

MARLER, DO .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (24) :6908-6915

[4] Development of amperometric and microgravimetric immunosensors and reversible immunosensors using antigen and photoisomerizable antigen monolayer electrodes [J].

Blonder, R ;

Levi, S ;

Tao, GL ;

BenDov, I ;

Willner, I .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1997, 119 (43) :10467-10478

[5] VAN DER WAALS VOLUMES + RADII [J].

BONDI, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1964, 68 (03) :441-+

[6] Raman spectroscopic investigations of dinuclear gold ylide complexes; further relationships of Au-Au bond lengths versus Au-Au stretching frequencies [J].

Carlson, TF ;

Fackler, JP .

JOURNAL OF ORGANOMETALLIC CHEMISTRY, 2000, 596 (1-2) :237-241

[7] ANTIARTHRITIC GOLD COMPOUNDS EFFECTIVELY QUENCH ELECTRONICALLY EXCITED SINGLET OXYGEN [J].

COREY, EJ ;

MEHROTRA, MM ;

KHAN, AU .

SCIENCE, 1987, 236 (4797) :68-69

[8]

Dunlap B.I., 1990, Adv. Quantum Chem, V21, P317, DOI DOI 10.1016/S0065-3276(08)60603-6

[9] SYNTHESIS, STRUCTURE AND REACTIVITY OF [(ACAC)AUCH(PPH(2)AUPPH(2))(2)CHAU(ACAC)], A COMPLEX CONTAINING THE TRIDENTATE LIGAND [HC(PPH(2))(2)](-) [J].

FERNANDEZ, EJ ;

GIMENO, MC ;

JONES, PG ;

LAGUNA, A ;

LAGUNA, M ;

LOPEZDELUZURIAGA, JM ;

RODRIGUEZ, MA .

CHEMISCHE BERICHTE, 1995, 128 (02) :121-124

[10] LUMINESCENCE STUDIES OF GOLD(I) THIOLATE COMPLEXES [J].

FORWARD, JM ;

BOHMANN, D ;

FACKLER, JP ;

STAPLES, RJ .

INORGANIC CHEMISTRY, 1995, 34 (25) :6330-6336

← 1 2 3 4 5 →