Artículo
Ríos-Escudero, Á.; Estiú, G.L.; Costamagna, J.; Cárdenas-Jirón, G.I. "Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes" (2003) Journal of Coordination Chemistry. 56(14):1257-1267
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Abstract:
A theoretical and experimental study of the acid-base equilibrium of NiIItetraazadinaphtho[14]annulene complex (NiN4CH 3) with their corresponding four protonated derived species (NiN 4CH3H22+) is presented. Geometry optimizations have been carried out at a PM3(tm) semiempirical level, whereas UV-visible transitions have been calculated using the ZINDO/S-CI method parameterized for spectroscopy, and further compared with the experimental spectra. We found very good agreement between the predicted spectrum for the NiN4CH3 complex and the experimental one. Among the protonated NiN4CH3H22+ species, NiN4CH3H2trans,trans2+ has the best agreement with experiment. The results have allowed us to identify the conformational characteristics of the protonated structures, for which a trans,trans position of the hydrogen atoms relative to the naphthalene moiety is favored.
Registro:
| Documento: | Artículo |
| Título: | Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes |
| Autor: | Ríos-Escudero, Á.; Estiú, G.L.; Costamagna, J.; Cárdenas-Jirón, G.I. |
| Filiación: | Depto. de Quimica de los Materiales, Facultad de Quimica y Biologia, Universidad de Santiago de Chile, Casilla 40, Correo 33, Santiago, Chile Departamento de Quimica Inorganica, Fac. de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Pabellón 2, Buenos Aires C1428EHA, Argentina Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 47 esq. 115, La Plata (B1900AVV), Argentina Department of Chemistry, 152 Davey Laboratory, Pennsylvania State University, University Park, PA 16802, United States |
| Palabras clave: | Azamacrocycles; Electronic spectra; Ni(II) complexes; ZINDO/S-C1; annulene derivative; macrocyclic compound; metal complex; nickel complex; article; chemical structure; complex formation; geometry; spectroscopy; structure analysis; supramolecular chemistry; ultraviolet spectroscopy |
| Año: | 2003 |
| Volumen: | 56 |
| Número: | 14 |
| Página de inicio: | 1257 |
| Página de fin: | 1267 |
| DOI: | http://dx.doi.org/10.1080/00958970310001624276 |
| Título revista: | Journal of Coordination Chemistry |
| Título revista abreviado: | J. Coord. Chem. |
| ISSN: | 00958972 |
| CODEN: | JCCMB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00958972_v56_n14_p1257_RiosEscudero |
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Citas:
---------- APA ----------
Ríos-Escudero, Á., Estiú, G.L., Costamagna, J. & Cárdenas-Jirón, G.I. (2003) . Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes. Journal of Coordination Chemistry, 56(14), 1257-1267.http://dx.doi.org/10.1080/00958970310001624276
---------- CHICAGO ----------
Ríos-Escudero, Á., Estiú, G.L., Costamagna, J., Cárdenas-Jirón, G.I. "Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes" . Journal of Coordination Chemistry 56, no. 14 (2003) : 1257-1267.http://dx.doi.org/10.1080/00958970310001624276
---------- MLA ----------
Ríos-Escudero, Á., Estiú, G.L., Costamagna, J., Cárdenas-Jirón, G.I. "Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes" . Journal of Coordination Chemistry, vol. 56, no. 14, 2003, pp. 1257-1267.http://dx.doi.org/10.1080/00958970310001624276
---------- VANCOUVER ----------
Ríos-Escudero, Á., Estiú, G.L., Costamagna, J., Cárdenas-Jirón, G.I. Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes. J. Coord. Chem. 2003;56(14):1257-1267.http://dx.doi.org/10.1080/00958970310001624276
