Ligand Exchange Processes on Solvated Zinc Cations – DFT Analysis of Hydrogen Cyanide Exchange on [Zn(HCN) 6 ] 2+ | Zendy

Alzoubi Basam M. | Zendy; Puchta Ralph | Zendy; van Eldik Rudi | Zendy

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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 ).

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