New values for the absolute solvation free energy of univalent ions in aqueous solution

被引：116

作者：

Pliego, JR ^{[1
]}

Riveros, JM ^{[1
]}

机构：

[1] Univ Sao Paulo, Inst Quim, BR-05513970 Sao Paulo, SP, Brazil

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 332卷 / 5-6期

基金：

巴西圣保罗研究基金会;

关键词：

D O I：

10.1016/S0009-2614(00)01305-1

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 absolute solvation free energy of 30 univalent ions, mainly organic species, has been calculated from experimental and theoretical data on proton affinities, aqueous acidity constants, solvation free energy of neutral species, and the new value for the absolute solvation free energy of the proton determined by Tissandier et al. [J. Phys. Chem. A 102 (1998) 7787]. Our new values reveal considerable differences with previous compilations, and should be taken into consideration for comparison with liquid simulation results and in the development of implicit solvation models. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：597 / 602

页数：6

共 30 条

[1]

Albert A., 1984, DETERMINATION IONIZA

[2]

[Anonymous], 1985, ION SOLVATION

[3] THERMODYNAMIC ANALYSIS OF SOLVATION EFFECTS ON BASICITIES OF ALKYLAMINES - ELECTROSTATIC ANALYSIS OF SUBSTITUENT EFFECTS [J].

AUE, DH ;

WEBB, HM ;

BOWERS, MT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (02) :318-329

[4] SCALE OF ACIDITIES IN THE GAS-PHASE FROM METHANOL TO PHENOL [J].

BARTMESS, JE ;

SCOTT, JA ;

MCIVER, RT .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (20) :6046-6056

[5] SOLVATION THERMODYNAMICS OF NONIONIC SOLUTES [J].

BENNAIM, A ;

MARCUS, Y .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :2016-2027

[6] STANDARD THERMODYNAMICS OF TRANSFER - USES AND MISUSES [J].

BENNAIM, A .

JOURNAL OF PHYSICAL CHEMISTRY, 1978, 82 (07) :792-803

[7] 3 METHODS TO MEASURE RH BOND-ENERGIES [J].

BERKOWITZ, J ;

ELLISON, GB ;

GUTMAN, D .

JOURNAL OF PHYSICAL CHEMISTRY, 1994, 98 (11) :2744-2765

[8] CONNECTING CLUSTER IONS AND BULK AQUEOUS SOLVATION - A NEW DETERMINATION OF BULK SINGLE-ION SOLVATION ENTHALPIES [J].

COE, JV .

CHEMICAL PHYSICS LETTERS, 1994, 229 (1-2) :161-168

[9] Ab initio study of solvated molecules: A new implementation of the polarizable continuum model [J].

Cossi, M ;

Barone, V ;

Cammi, R ;

Tomasi, J .

CHEMICAL PHYSICS LETTERS, 1996, 255 (4-6) :327-335

[10] Implicit solvation models: Equilibria, structure, spectra, and dynamics [J].

Cramer, CJ ;

Truhlar, DG .

CHEMICAL REVIEWS, 1999, 99 (08) :2161-2200

← 1 2 3 →