Metal binding selectivity of oxa-aza macrocyclic ligand: a DFT study of first- and second-row transition metal for four coordination systems
| Contribuinte(s) |
UNIVERSIDADE DE SÃO PAULO |
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| Data(s) |
29/10/2013
29/10/2013
2012
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| Resumo |
A detailed theoretical study of the 1,7,1l,17-tetraoxa-2,6,12,16-tetraaza-cycloeicosane ligand ([20]AneN(4)O(4)) 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 (1a (q) ) and also with the oxygen as the donor atom (1b (q) ). For all the cases performed in this study 1a (q) structures were always more stable than the 1b (q) 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 1a (q) complexes increase with the following order: Fe2+ < Ru2+ < Co2+ < Ni2+ < Rh2+ < Pd2+. FAPERJ FAPERJ CAPES CAPES CNPq CNPq |
| Identificador |
STRUCTURAL CHEMISTRY, NEW YORK, v. 23, n. 5, supl. 1, Part 3, pp. 1539-1545, OCT, 2012 1040-0400 http://www.producao.usp.br/handle/BDPI/36591 10.1007/s11224-012-9950-0 |
| Idioma(s) |
eng |
| Publicador |
SPRINGER/PLENUM PUBLISHERS NEW YORK |
| Relação |
STRUCTURAL CHEMISTRY |
| Direitos |
restrictedAccess Copyright SPRINGER/PLENUM PUBLISHERS |
| Palavras-Chave | #OXA-AZA MACROCYCLES #TRANSITION METAL CATIONS #BINDING ENERGY #DFT CALCULATIONS #COVALENT INTERACTIONS #IONIC INTERACTIONS #CHARGE DECOMPOSITION ANALYSIS #STABILITY-CONSTANTS #LARGE MOLECULES #IN-VIVO #X-RAY #COMPLEXES #DENSITY #EXTRACTION #AZAMACROCYCLES #REPLICATION #RECEPTORS #CHEMISTRY, MULTIDISCIPLINARY #CHEMISTRY, PHYSICAL #CRYSTALLOGRAPHY |
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article original article publishedVersion |
