How strong is the Ag+-ligand bond?

被引:53
作者
Ma, NL [1 ]
机构
[1] Hong Kong Polytech Univ, Dept Appl Biol & Chem Technol, Hong Kong, Peoples R China
关键词
D O I
10.1016/S0009-2614(98)01131-2
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
A computationally efficient method for calculating the affinity of the silver ion for C-, H-, N-, O- and S-containing ligands is proposed. The silver affinities of 18 ligands and the geometries of these complexes are reported. By comparing with experimental data, the root-mean-square error of this method is found to be 8 kJ mol(-1). Our results suggest that even though the interaction between Ag+ and the ligands studied is predominantly electrostatic in nature, covalent interaction is important in determining the relative ligand affinity and geometry of the complexes. (C) 1998 Elsevier Science B.V. All rights reserved.
引用
收藏
页码:230 / 238
页数:9
相关论文
共 33 条
[1]  
[Anonymous], UNPUB
[2]   THEORETICAL-STUDIES OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL MONOCARBONYL AND DICARBONYL POSITIVE-IONS [J].
BARNES, LA ;
ROSI, M ;
BAUSCHLICHER, CW .
JOURNAL OF CHEMICAL PHYSICS, 1990, 93 (01) :609-624
[3]   THEORETICAL-STUDIES OF THE 1ST-ROW AND 2ND-ROW TRANSITION-METAL METHYLS AND THEIR POSITIVE-IONS [J].
BAUSCHLICHER, CW ;
LANGHOFF, SR ;
PARTRIDGE, H ;
BARNES, LA .
JOURNAL OF CHEMICAL PHYSICS, 1989, 91 (04) :2399-2411
[4]   THEORETICAL-STUDY OF TRANSITION-METAL IONS BOUND TO BENZENE [J].
BAUSCHLICHER, CW ;
PARTRIDGE, H ;
LANGHOFF, SR .
JOURNAL OF PHYSICAL CHEMISTRY, 1992, 96 (08) :3273-3278
[5]   AN AB-INITIO STUDY RESULTING IN A GREATER UNDERSTANDING OF THE HSAB PRINCIPLE [J].
CHATTARAJ, PK ;
SCHLEYER, PV .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (03) :1067-1071
[6]   COLLISION-INDUCED DISSOCIATION OF AG(C6H6)+ [J].
CHEN, YM ;
ARMENTROUT, PB .
CHEMICAL PHYSICS LETTERS, 1993, 210 (1-3) :123-128
[7]   GUIDED ION-BEAM STUDIES OF THE REACTIONS OF AG+ WITH C2H6, C3H8, HC(CH3)(3), AND C-C3H6 [J].
CHEN, YM ;
ARMENTROUT, PB .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (29) :11424-11431
[8]   REACTIONS OF RU+, RH+, PD+, AND AG+ WITH H-2, HD, AND D-2 [J].
CHEN, YM ;
ELKIND, JL ;
ARMENTROUT, PB .
JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (26) :10438-10445
[9]   GAUSSIAN-2 THEORY USING REDUCED MOLLER-PLESSET ORDERS [J].
CURTISS, LA ;
RAGHAVACHARI, K ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (02) :1293-1298
[10]   GAUSSIAN-2 THEORY FOR MOLECULAR-ENERGIES OF 1ST-ROW AND 2ND-ROW COMPOUNDS [J].
CURTISS, LA ;
RAGHAVACHARI, K ;
TRUCKS, GW ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7221-7230