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Title: Coordination properties of 2-aminocyclopentene-1-dithiocarboxylic acid to transition metal ions as studied by ab initio calculations
Authors: Amado, Ana M. 
Ribeiro-Claro, Paulo J. A. 
Keywords: 2-Amino-cyclopentene-1-dithiocarboxylic acid; Transition metal complexes; Isomerism; (N,S)/(S,S) Chelation; Ab initio
Issue Date: 2004
Citation: Journal of Inorganic Biochemistry. 98:4 (2004) 561-568
Abstract: The question of the (N,S) vs. (S,S) coordination mode on M · (ACDA)2 complexes (ACDA=2-aminocyclopentene-1-dithiocarboxylic acid, M=Ni2+, Pd2+, Pt2+) was assessed through an extensive ab initio study, using the hybrid B3LYP density functional approach. The (S,S) coordination was found to be the most stable one, with an energy difference of ca. 50 kJ mol-1 relative to the (N,S) coordination mode. Detailed analysis of the ab initio results indicates that this preference is a result of the combined effect of geometry constraints and electron distribution within the complex.
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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