Ligand exchange processes on solvated beryllium cations, VI. Hydrogen chalcogenide exchange on [Be(Chelate)Sol2]2+ (Chelate: CH3-O-C2H4-O-CH3, CH 3-S-C2H4-S-CH3, CH 3-Se-C2H4-Se-CH3; Sol: H 2O, H2S, H2Se)

Walther M, Dücker-Benfer C, Puchta R (2011)

Publication Type: Journal article

Publication year: 2011

Journal

Zeitschrift für Anorganische und Allgemeine Chemie Wiley

Book Volume: 637

Pages Range: 1736-1740

Journal Issue: 12

DOI: 10.1002/zaac.201100312

Abstract

Following work from Dehnicke et al. on the binding of Be²⁺ to crown ethers, solvent addition, and solvent exchange energies were calculated (B3LYP/6-311+G**) for solvated beryllium complexes with bidentate ligands CH3-O-C2H4-O-CH3 [1,2-bis(methoxy)ethane], CH3-S-C2H4-S-CH 3 [1,2-bis(methio)ethane], and CH3-Se-C2H 4-Se-CH3 [1,2-bis(methylselanyl)ethane], and H 2O, H2S, and H2Se as solvents. All water exchange reactions for the different bidentate ligands show no variation, with energies of addition to the second coordination sphere of around -25 kcal·mol^-1 and exchange activation energies of around 19 kcal·mol^-1. Substituting water by H2S and H 2Se in [(CH3-O-C2H4-O-CH 3)Be(Solvent)2]²⁺ lowered the energy for addition of a solvent molecule in the second coordination sphere to -12 kcal·mol^-1 and the exchange activation energy to 12 kcal·mol^-1. All reaction mechanisms were found to be of the associative interchange (Ia) type. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Authors with CRIS profile

Markus Walther Computer-Chemie-Centrum (CCC) Carlos Dücker-Benfer Lehrstuhl für Anorganische und Metallorganische Chemie Ralph Puchta Lehrstuhl für Anorganische und Metallorganische Chemie

How to cite

APA:

Walther, M., Dücker-Benfer, C., & Puchta, R. (2011). Ligand exchange processes on solvated beryllium cations, VI. Hydrogen chalcogenide exchange on [Be(Chelate)Sol2]2+ (Chelate: CH3-O-C2H4-O-CH3, CH 3-S-C2H4-S-CH3, CH 3-Se-C2H4-Se-CH3; Sol: H 2O, H2S, H2Se). Zeitschrift für Anorganische und Allgemeine Chemie, 637(12), 1736-1740. https://doi.org/10.1002/zaac.201100312

MLA:

Walther, Markus, Carlos Dücker-Benfer, and Ralph Puchta. "Ligand exchange processes on solvated beryllium cations, VI. Hydrogen chalcogenide exchange on [Be(Chelate)Sol2]2+ (Chelate: CH3-O-C2H4-O-CH3, CH 3-S-C2H4-S-CH3, CH 3-Se-C2H4-Se-CH3; Sol: H 2O, H2S, H2Se)." Zeitschrift für Anorganische und Allgemeine Chemie 637.12 (2011): 1736-1740.

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