Premium
Ligand Exchange Processes on Solvated Zinc Cations – DFT Analysis of Hydrogen Cyanide Exchange on [Zn(HCN) 6 ] 2+
Author(s) -
Alzoubi Basam M.,
Puchta Ralph,
van Eldik Rudi
Publication year - 2009
Publication title -
zeitschrift für anorganische und allgemeine chemie
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.354
H-Index - 66
eISSN - 1521-3749
pISSN - 0044-2313
DOI - 10.1002/zaac.200900160
Subject(s) - chemistry , associative substitution , density functional theory , hydrogen cyanide , zinc , cyanide , ligand (biochemistry) , inorganic chemistry , hydrogen , dissociation (chemistry) , limiting , reaction mechanism , computational chemistry , catalysis , organic chemistry , mechanical engineering , engineering , biochemistry , receptor
The mechanisms for hydrogen cyanide exchange on [Zn(HCN) 6 ] 2+ were studied using density functional theory (B3LYP/6‐311+G**), and showed that the limiting dissociative (D) pathway is more favorable than the associative interchange (I a ) mechanism. The activation barrier for the dissociative mechanism (7 kcal · mol –1 ) is clearly lower than for the interchange mechanism (15.9 kcal · mol –1 ).