Influence of Hybridization and Cooperativity on the Properties of Au-Bonding Interaction: Comparison with Hydrogen Bonds

被引：26

作者：

Li, Qingzhong ^{[1
]}

Li, Hui ^{[1
]}

Li, Ran ^{[1
]}

Jing, Bo ^{[1
]}

Liu, Zhenbo ^{[1
]}

Li, Wenzuo ^{[1
]}

Luan, Feng ^{[1
]}

Cheng, Jianbo ^{[1
]}

Gong, Baoan ^{[1
]}

Sun, Jiazhong ^{[1
]}

机构：

[1] Yantai Univ, Sci & Engn Coll Chem & Biol, Lab Theoret & Computat Chem, Yantai 264005, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 13期

基金：

中国国家自然科学基金;

关键词：

CENTER-DOT-O; CATION-PI; ANION-PI; METHYL-GROUP; AB-INITIO; CLUSTERS; GOLD; COMPLEXES; WATER; SUBSTITUTION;

D O I：

10.1021/jp110777g

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：

Quantum chemical calculations have been performed to study the hybridization effect in H2O-AuCH2CH3, H2O-AuCHCH2, and H2O-AuCCH dimers, and the cooperativity between the hydrogen bond and Au bonding in three trimers (T1, T2, and T3) composed of one AuCCH and two H2O molecules. With regard to the organic Au compounds, sp-hybridized AuCCH forms the strongest Au bonding, followed by sp(2) and then sp(3). The C-Au bond is elongated, and its elongation becomes larger with the increase of the s character in hybrid orbitals, whereas the corresponding stretch vibration displays a small blue shift. The positive cooperativity is present for the hydrogen bond and Au bonding in T1 and T trimers, whereas the negative cooperativity is found in T3 trimer. The results show that the hybridization effect and cooperative interaction in Au bonding are similar to those in hydrogen bonds. Additionally, an OH center dot center dot center dot Au hydrogen bond is suggested in T1 trimer.

引用

页码：2853 / 2858

页数：6

共 52 条

[1] Influence of substitution, hybridization, and solvent on the properties of C-HO single-electron hydrogen bond in CH3-H2O complex [J].

An, Xiulin ;

Liu, Haiping ;

Li, Qingzhong ;

Gong, Baoan ;

Cheng, Jianbo .

JOURNAL OF PHYSICAL CHEMISTRY A, 2008, 112 (23) :5258-5263

[2]

[Anonymous], AIM2000 U APPL SCI

[3] Strong interactions through the X•••Au-Y bridge:: the Au bond? [J].

Avramopoulos, A ;

Papadopoulos, MG ;

Sadlej, AJ .

CHEMICAL PHYSICS LETTERS, 2003, 370 (5-6) :765-769

[4] Targeting the mitochondrial cell death pathway with gold compounds [J].

Barnard, Peter J. ;

Berners-Price, Susan J. .

COORDINATION CHEMISTRY REVIEWS, 2007, 251 (13-14) :1889-1902

[5] CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].

BOYS, SF ;

BERNARDI, F .

MOLECULAR PHYSICS, 1970, 19 (04) :553-&

[6] Ab initio study of interactions in hydrazine clusters of one to four molecules:: Cooperativity in the interaction [J].

Cabaleiro-Lago, EM ;

Ríos, MA .

JOURNAL OF PHYSICAL CHEMISTRY A, 1999, 103 (32) :6468-6474

[7] F-H•••F-C hydrogen bonds -: The influence of hybridization of carbon atom connected with F-acceptor on their properties [J].

Checinska, Lilianna ;

Grabowski, Slawomir J. .

CHEMICAL PHYSICS, 2006, 327 (2-3) :202-208

[8]

Clark T, 2007, J MOL MODEL, V13, P291, DOI 10.1007/s00894-006-0130-2

[9] C-H...N and C-H...S hydrogen bonds -: Influence of hybridization on their strength [J].

Domagala, M ;

Grabowski, SJ .

JOURNAL OF PHYSICAL CHEMISTRY A, 2005, 109 (25) :5683-5688

[10] F-H•••N hydrogen bonds: Influence of substituent and hybridization of nitrogen on H-bond properties and two-bond 19F-15N spin-spin coupling constants (2hJF-N) [J].

Ebrahimi, Ali ;

Habibi-Khorassani, Mostafa ;

Doosti, Masoome .

CHEMICAL PHYSICS LETTERS, 2010, 491 (1-3) :11-16

← 1 2 3 4 5 6 →