Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes
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-vi...
Guardado en:
| Autor principal: | |
|---|---|
| Publicado: |
2003
|
| Materias: | |
| Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00958972_v56_n14_p1257_RiosEscudero http://hdl.handle.net/20.500.12110/paper_00958972_v56_n14_p1257_RiosEscudero |
| Aporte de: |
| id |
paper:paper_00958972_v56_n14_p1257_RiosEscudero |
|---|---|
| record_format |
dspace |
| spelling |
paper:paper_00958972_v56_n14_p1257_RiosEscudero2023-06-08T15:09:41Z Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes Costamagna, Juan A. 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 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. Fil:Costamagna, J. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2003 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00958972_v56_n14_p1257_RiosEscudero http://hdl.handle.net/20.500.12110/paper_00958972_v56_n14_p1257_RiosEscudero |
| institution |
Universidad de Buenos Aires |
| institution_str |
I-28 |
| repository_str |
R-134 |
| collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
| topic |
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 |
| spellingShingle |
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 Costamagna, Juan A. Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes |
| topic_facet |
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 |
| description |
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. |
| author |
Costamagna, Juan A. |
| author_facet |
Costamagna, Juan A. |
| author_sort |
Costamagna, Juan A. |
| title |
Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes |
| title_short |
Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes |
| title_full |
Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes |
| title_fullStr |
Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes |
| title_full_unstemmed |
Theoretical and experimental study of the electronic structure and spectra of Ni(II) tetraazadinaphtho[14]annulene complexes |
| title_sort |
theoretical and experimental study of the electronic structure and spectra of ni(ii) tetraazadinaphtho[14]annulene complexes |
| publishDate |
2003 |
| url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00958972_v56_n14_p1257_RiosEscudero http://hdl.handle.net/20.500.12110/paper_00958972_v56_n14_p1257_RiosEscudero |
| work_keys_str_mv |
AT costamagnajuana theoreticalandexperimentalstudyoftheelectronicstructureandspectraofniiitetraazadinaphtho14annulenecomplexes |
| _version_ |
1768542639346417664 |