Metal binding selectivity of oxa-aza macrocyclic ligand: a DFT study of first- and second-row transition metal for four coordination systems

被引：0
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作者：
Francisco C. A. Lima
Rommel B. Viana
José W. M. Carneiro
Moacyr Comar
Albérico B. F. da Silva
机构：
[1] Universidade Estadual do Piauí,Centro de Ciências da Natureza, Departamento de Química
[2] Universidade de São Paulo,Departamento de Química e Física Molecular, Instituto de Química de São Carlos
[3] Universidade Federal Fluminense,Departamento de Química Inorgânica, Instituto de Química
[4] Universidade Federal de São João Del-Rei,undefined
来源：
Structural Chemistry | 2012年 / 23卷
关键词：
Oxa-aza macrocycles; Transition metal cations; Binding energy; DFT calculations; Covalent interactions; Ionic interactions; Charge decomposition analysis;
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摘要：
A detailed theoretical study of the 1,7,1l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([20]AneN4O4) coordinated to Fe2+, Co2+, Ni2+, Ru2+, Rh2+, and Pd2+ transition metal ions was carried out with the B3LYP method. Two different cases were performed: when nitrogen is the donor atom (1aq) and also with the oxygen as the donor atom (1bq). For all the cases performed in this study 1aq structures were always more stable than the 1bq ones. Considering each row is possible to see that the energy increases with the increase of the atomic number. The M2+ cation binding energies for the 1aq complexes increase with the following order: Fe2+ < Ru2+ < Co2+ < Ni2+ < Rh2+ < Pd2+.
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页码：1539 / 1545
页数：6
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