SciELO - Scientific Electronic Library Online

 
vol.49 número1DESIGN OF A QSRR: E INDEX WITH HIGH MOLECULAR INFORMATION CONTENT TO DIFFERENCIATE CIS AND TRANS ALQUENES índice de autoresíndice de assuntospesquisa de artigos
Home Pagelista alfabética de periódicos  

Serviços Personalizados

Journal

Artigo

Indicadores

Links relacionados

Compartilhar


Journal of the Chilean Chemical Society

versão On-line ISSN 0717-9707

Resumo

CARDENAS-JIRON, Gloria I.. AZA NITROGENS EFFECT ON THE ELECTRONIC PROPERTIES OF COBALT PORPHYRINE AND DERIVATIVES. J. Chil. Chem. Soc. [online]. 2004, vol.49, n.1, pp.101-104. ISSN 0717-9707.  http://dx.doi.org/10.4067/S0717-97072004000100017.

A set of electronic properties calculated at the B3LYP/LACVP(d) level of theory for four cobalt macrocycles containing a ligand like porphyrin (CoP) and a benzoporphyrin (CoTBP) has been analyzed. The effect of aza nitrogen atoms (aza-N) present in the ligand (CoTAP, CoPc) on the electronic properties chosen has been studied. For the pair CoP/CoTAP we found a notorious effect of the presence of aza-N atoms in each electronic property studied. However, for the pair CoTBP/CoPc a different result was obtained. The dipole moment and the atomic charges, the latter evaluated on the cobalt atom and on the aza-N atoms, do not show the isolated effect of the aza nitrogen atoms and rather it appears to be mixed with the effect produced by the ligand size. On the contrary, electronic properties such as spin density and electrostatic potential evaluated on the cobalt atom clearly show the effect of the aza nitrogen atoms predicting that the latter present an electron withdrawing behavior in this kind of molecules

Palavras-chave : Cobalt Porphyrine; Aza Nitrogen; Electronic Properties.

        · texto em Inglês

 

Creative Commons License Todo o conteúdo deste periódico, exceto onde está identificado, está licenciado sob uma Licença Creative Commons