QSPR study of the acidity of carbon acids in aqueous solutions

被引：4

作者：

Duchowicz, PR ^{[1
]}

Castro, EA ^{[1
]}

机构：

[1] Natl Univ La Plata, Fac Ciencias Exactas, Dept Quim, CEQUINOR, RA-1900 La Plata, Argentina

来源：

MENDELEEV COMMUNICATIONS | 2002年 / 05期

关键词：

D O I：

10.1070/MC2002v012n05ABEH001588

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The molecular set of this study comprises 32 carbon acids with their corresponding pK(a) values in water ranging from 25 to -6.2; molecular and topological parameters comprise DeltaE, SigmaDeltaq(X), atom and bond descriptors.

引用

页码：187 / 189

页数：3

共 34 条

[1] INCORPORATION OF SOLVENT EFFECTS INTO DENSITY-FUNCTIONAL CALCULATIONS OF MOLECULAR-ENERGIES AND GEOMETRIES
ANDZELM, J
KOLMEL, C
KLAMT, A
[J]. JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (21) : 9312 - 9320
[2] CASTRO EA, IN PRESS RUSS J PHYS
[3] CHRISTEN HR, 1988, ORG CHEM GRUNDLAGEN, V1, P419
[4] A direct evaluation of regional Fukui functions in molecules
Contreras, RR
Fuentealba, P
Galván, M
Pérez, P
[J]. CHEMICAL PHYSICS LETTERS, 1999, 304 (5-6) : 405 - 413
[5] DETERMINATION OF ACIDITY CONSTANTS
COOKSON, RF
[J]. CHEMICAL REVIEWS, 1974, 74 (01) : 5 - 28
[6] AN SCF SOLVATION MODEL FOR THE HYDROPHOBIC EFFECT AND ABSOLUTE FREE-ENERGIES OF AQUEOUS SOLVATION
CRAMER, CJ
TRUHLAR, DG
[J]. SCIENCE, 1992, 256 (5054) : 213 - 217
[7] Acid-base properties of fulleropyrrolidines: Experimental and theoretical investigations
D'Souza, F
Zandler, ME
Deviprasad, GR
Kutner, W
[J]. JOURNAL OF PHYSICAL CHEMISTRY A, 2000, 104 (29) : 6887 - 6893
[8] Devillers J., 1999, Topological Indices and Related Descriptors in QSAR and QSPR
[9] Duchon K, 2000, J SEA RES, V44, P1
[10] Duchowicz P, 2001, J INDIAN CHEM SOC, V78, P192

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