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

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[21] A LOCAL DENSITY FUNCTIONAL-STUDY OF THE STRUCTURE AND VIBRATIONAL FREQUENCIES OF MOLECULAR TRANSITION-METAL COMPOUNDS [J].