Coordination properties of 2-aminocyclopentene-1-dithiocarboxylic acid to transition metal ions as studied by ab initio calculations

resumo

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. (C) 2004 Elsevier Inc. All rights reserved.

palavras-chave

NITROGEN CHELATING-AGENTS; MOLECULAR-STRUCTURE; ORGANIC-MOLECULES; COMPLEXES; CRYSTAL; DENSITY; NI(II); 2-AMINO-1-CYCLOPENTENE-1-DITHIOCARBOXYLATE; RESONANCE; NICKEL

categoria

Biochemistry & Molecular Biology; Chemistry

autores

Amado, AM; Ribeiro-Claro, PJA

nossos autores

Partilhe este projeto

Publicações similares

Usamos cookies para atividades de marketing e para lhe oferecer uma melhor experiência de navegação. Ao clicar em “Aceitar Cookies” você concorda com nossa política de cookies. Leia sobre como usamos cookies clicando em "Política de Privacidade e Cookies".