Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5142
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.
URI: http://hdl.handle.net/10316/5142
DOI: 10.1016/j.jinorgbio.2004.01.007
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

Files in This Item:
File Description SizeFormat
filec6cf34f342f646e4b26ef03146ea5df2.pdf287.7 kBAdobe PDFView/Open
Show full item record

WEB OF SCIENCETM
Citations

24
checked on Jul 2, 2022

Page view(s) 50

385
checked on Aug 11, 2022

Download(s)

221
checked on Aug 11, 2022

Google ScholarTM

Check

Altmetric

Altmetric


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.