Naslov
Water exchange on beryllium complexes: part VIII – influence of neutral electron pair donors

Autori
Walther, Markus ; Budimir, Ana ; Puchta, Ralph

Izvornik
Journal of coordination chemistry (0095-8972) 65 (2012), 24; 4359-4374

Vrsta, podvrsta i kategorija rada
Radovi u časopisima, članak, znanstveni

Ključne riječi
beryllium; solvent exchange; quantum-chemical calculations; ligand effects

Sažetak
In this article, water exchange reactions on [Be(L)(H2O)3]2+ (L = NH3− x (CH3) x , PH3− x (CH3) x , AsH3− x (CH3) x , OH2− x (CH3) x , SH2− x (CH3) x , SeH2− x (CH3) x , pyridine, 4-fluoropyridine, 4-bromopyridine, 4-chloropyridine, 4-hydroxypyridine, 4-thiolopyridine, 4-selenidopyridine, 4-nitrilopyridine, 1, 4-diazine, 1, 3, 5-triazine, HCN, acetonitrile, and benzonitrile) are examined, utilizing the B3LYP//6-311 + G** density functional for geometry optimizations, and B3LYP//6-311 + G** both with and without the CPCM solvent model as well as MP2(full)//6-311 + G** for subsequent single-point energy calculations. In all examined cases, the results prove that these complexes show associative interchange mechanisms for water exchange. With the exception of the NH x (CH3)3− x series of ligands, activation energy barriers vary little, making these ligands mostly spectator ligands. Geometrical parameters vary mainly with the ligand size.

Izvorni jezik
Engleski

Znanstvena područja
Kemija

POVEZANOST RADA