Ligand exchange processes on solvated beryllium cations v. Water exchange on [Be(X)(H2O)3]+ (X: H-,F -, Cl-, Br-, OH-, CN-, NCNCN-)

Walther M, Puchta R, van Eldik R (2011)

Publication Type: Journal article

Publication year: 2011

Journal

Zeitschrift für Anorganische und Allgemeine Chemie Wiley

Book Volume: 637

Pages Range: 515-522

Journal Issue: 5

DOI: 10.1002/zaac.201000418

Abstract

The water exchange reaction of BeII 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]+. © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Authors with CRIS profile

Markus Walther Computer-Chemie-Centrum (CCC) Ralph Puchta Lehrstuhl für Anorganische und Metallorganische Chemie Rudi van Eldik Naturwissenschaftliche Fakultät

Involved external institutions

University of Zagreb / Sveučilište u Zagrebu HR Croatia (HR)

How to cite

APA:

Walther, M., Puchta, R., & van Eldik, R. (2011). Ligand exchange processes on solvated beryllium cations v. Water exchange on [Be(X)(H2O)3]+ (X: H-,F -, Cl-, Br-, OH-, CN-, NCNCN-). Zeitschrift für Anorganische und Allgemeine Chemie, 637(5), 515-522. https://doi.org/10.1002/zaac.201000418

MLA:

Walther, Markus, Ralph Puchta, and Rudi van Eldik. "Ligand exchange processes on solvated beryllium cations v. Water exchange on [Be(X)(H2O)3]+ (X: H-,F -, Cl-, Br-, OH-, CN-, NCNCN-)." Zeitschrift für Anorganische und Allgemeine Chemie 637.5 (2011): 515-522.

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