Global relationship between the acidity constants and structural stability in hexaaqua metal complexes

被引：5

作者：

Chang, CM ^{[1
]}

Wang, MK ^{[1
]}

机构：

[1] Natl Taiwan Univ, Dept Agr Chem, Taipei 106, Taiwan

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 1997年 / 417卷 / 03期

关键词：

hydrolysis; deprotonation; structural stability; hexaaqua metal complex; density functional theory;

D O I：

10.1016/S0166-1280(97)80012-7

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 structural stability related to the first deprotonation constants of six-coordinated hydrated metallic cations has been rationalized by the density functional approach. Hexaaqua complexes of bivalent Mg, Ca, Mn, Ni, Zn, Cd, and trivalent Al, Ga, In, Sc, Cr, Fe cations were examined. The result is a global linear relationship with regression coefficient r(2) = 0.9417 between the pK(a) values and binding energies in these hexaaqua metal complexes. (C) 1997 Elsevier Science B.V.

引用

页码：237 / 240

页数：4

共 25 条

[1]

Baes C.F., 1976, HYDROLYSIS CATIONS

[2]

Basolo F., 1958, Mechanisms of Inorganic Reactions: A Study of Metal Complexes in Solution, V2nd

[3]

*BIOS TECHN, D MOL V 950

[4] NONADDITIVITY OF ABINITIO PAIR POTENTIALS FOR MOLECULAR-DYNAMICS OF MULTIVALENT TRANSITION-METAL IONS IN WATER [J].

CURTISS, LA ;

HALLEY, JW ;

HAUTMAN, J ;

RAHMAN, A .

JOURNAL OF CHEMICAL PHYSICS, 1987, 86 (04) :2319-2327

[5] ANALYTIC ENERGY DERIVATIVES IN THE NUMERICAL LOCAL-DENSITY-FUNCTIONAL APPROACH [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7245-7250

[6] AN ALL-ELECTRON NUMERICAL-METHOD FOR SOLVING THE LOCAL DENSITY FUNCTIONAL FOR POLYATOMIC-MOLECULES [J].

DELLEY, B .

JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (01) :508-517

[7] EFFICIENT AND ACCURATE EXPANSION METHODS FOR MOLECULES IN LOCAL DENSITY MODELS [J].

DELLEY, B ;

ELLIS, DE .

JOURNAL OF CHEMICAL PHYSICS, 1982, 76 (04) :1949-1960

[8] ABINITIO STUDY OF STRUCTURES AND BINDING-ENERGIES FOR ANION WATER COMPLEXES [J].

GAO, J ;

GARNER, DS ;

JORGENSEN, WL .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1986, 108 (16) :4784-4790

[9] INHOMOGENEOUS ELECTRON-GAS [J].

RAJAGOPAL, AK ;

CALLAWAY, J .

PHYSICAL REVIEW B, 1973, 7 (05) :1912-1919

[10] SELF-CONSISTENT EQUATIONS INCLUDING EXCHANGE AND CORRELATION EFFECTS [J].

KOHN, W ;

SHAM, LJ .

PHYSICAL REVIEW, 1965, 140 (4A) :1133-&

← 1 2 3 →