Selection of a quantum-chemical method and basis set for optimization of the complex ion Cu(H2O)+

被引：3

作者：

Delchev, V. B. ^{[1
]}

Mikosch, H.

机构：

[1] Paisij Hilendarski Univ Plovdiv, Dept Chem Phys, Plovdiv, Bulgaria

[2] Vienna Univ Technol, A-1060 Vienna, Austria

来源：

JOURNAL OF STRUCTURAL CHEMISTRY | 2006年 / 47卷 / 05期

关键词：

copper complexes; density functional methods; structural parameters;

D O I：

10.1007/s10947-006-0414-5

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

Calculations of the open-shell van der Waals complex Cu(H2O)(+) were carried out at 15 theoretical levels basing on the DFT theory in its variants B3LYP and BLYP. Five types of basis function were used (3-21G*, 3-21G**, 6-31G(d,p), 6-311G(d,p) and CEP-4G) each combined with one (+) or two (++) diffuse functions. The aim of the research was to find out the most accurate combination of method and basis set which predicts structural, energetic and vibration parameters closest to the experimentally found ones. Several experimental parameters were used as reference values.

引用

页码：979 / 984

页数：6

共 23 条

[11] Theory of Solutions of Molecules Containing Widely Separated Charges with Special Application to Zwitterions [J].

Kirkwood, John G. .

JOURNAL OF CHEMICAL PHYSICS, 1934, 2 (07)

[12] Sequential bond energies of Ag+(H2O)n and Ag+(dimethyl ether)n, n=1-4, determined by threshold collision-induced dissociation [J].

Koizumi, H ;

Larson, M ;

Muntean, F ;

Armentrout, PB .

INTERNATIONAL JOURNAL OF MASS SPECTROMETRY, 2003, 228 (2-3) :221-235

[13] DFT calculations of the electron affinities of nucleic acid bases: Dealing with negative electron affinities [J].

Li, XF ;

Cai, ZL ;

Sevilla, MD .

JOURNAL OF PHYSICAL CHEMISTRY A, 2002, 106 (08) :1596-1603

[14] A quantum chemical study of the mechanism of tyrosinase [J].

Lind, T ;

Siegbahn, PEM ;

Crabtree, RH .

JOURNAL OF PHYSICAL CHEMISTRY B, 1999, 103 (07) :1193-1202

[15] A novel, more vivid Cu2Zn2SOD model: Crystal structure and some properties of the Schiff base copper(II) complex: [Cu(appn)] (ClO4)(2)center dot H2O [J].

Liu, CM ;

Xiong, RG ;

You, XA ;

Fun, HK ;

Sivakumar, K .

POLYHEDRON, 1997, 16 (01) :119-123

[16]

LONGA SD, 1996, J BIOL CHEM, V271, P21025

[17] NEW BETA-DIKETONES WITH OLIGOETHER SIDE-CHAINS AND THEIR COMPLEXES WITH BARIUM AND COPPER - CRYSTAL-STRUCTURE AND MOLECULAR-STRUCTURE OF BIS(1-PHENYL-7,10-DIOXAUNDECANE-1,3-DIONATO)COPPER(II) AT 150-K [J].

NASH, JAP ;

THOMPSON, SC ;

FOSTER, DF ;

COLEHAMILTON, DJ ;

BARNES, JC .

JOURNAL OF THE CHEMICAL SOCIETY-DALTON TRANSACTIONS, 1995, (02) :269-274

[18] OPEN-SHELL VAN-DER-WAALS COMPLEXES OF THE COINAGE METALS - CU...H20, AG...H2O, CU...H2S, AND AG...H2S [J].

NEOGRADY, P ;

URBAN, M ;

SADLEJ, AJ .

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, 1995, 332 (03) :197-207

[19] Electric moments of molecules in liquids [J].

Onsager, L .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1936, 58 :1486-1493

[20] CHEMISTRY OF COPPER(I) BETA-DIKETONATE COMPLEXES .2. SYNTHESIS, CHARACTERIZATION, AND PHYSICAL-PROPERTIES OF (BETA-DIKETONATO)COPPER(I) TRIMETHYLPHOSPHINE AND BIS(TRIMETHYLPHOSPHINE) COMPLEXES [J].

SHIN, HK ;

CHI, KM ;

FARKAS, J ;

HAMPDENSMITH, MJ ;

KODAS, TT ;

DUESLER, EN .

INORGANIC CHEMISTRY, 1992, 31 (03) :424-431

← 1 2 3 →