Ligand Exchange Processes on Solvated Beryllium Cations V. Water Exchange on [Be(X)(H2O)3]+ (X: H-, F-, Cl-, Br-, OH-, CN-, NCNCN-)

被引：11

作者：

Budimir, Ana ^{[2
]}

Walther, Markus ^{[1
]}

Puchta, Ralph ^{[1
,3
]}

van Eldik, Rudi ^{[1
]}

机构：

[1] Univ Erlangen Nurnberg, Dept Chem & Pharm, D-91058 Erlangen, Germany

[2] Univ Zagreb, Fac Pharm & Biochem, Zagreb 10000, Croatia

[3] Univ Erlangen Nurnberg, Dept Chem & Pharm, Comp Chem Ctr, D-91052 Erlangen, Germany

来源：

ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE | 2011年 / 637卷 / 05期

关键词：

Beryllium; Density functional calculations; Halogens; Hydration; Water exchange; MOLECULAR-ENERGIES; GAUSSIAN-1; THEORY; CHEMISTRY; MECHANISM; ALKALI; VOLUME; 1ST;

D O I：

10.1002/zaac.201000418

中图分类号：

O61 [无机化学];

学科分类号：

070301 ; 081704 ;

摘要：

The water exchange reaction of Be-II complexes in the series [Be(X)(H2O)(3)](+) (X = H-, F-, Cl-, Br-, OH-, CN-, NCNCN-) was studied by DFT calculations (RB3LYP/6-311+G**) and identified as an associative interchange mechanism. The influence of X on the activation energies was examined and found to be largely negligible, thus making them all act as spectator ligands. The energies for addition of a fourth water molecule, representing the second coordination sphere, were approximately half of that found for similar dicationic complexes and close to that found for monocationic species like [Li(H2O)(4)](+).

引用

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页码：515 / 522

页数：8

共 39 条

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