Artículo
Branda, M.M.; Castellani, N.J.; Tarulli, S.H.; Quinzani, O.V.; Baran, E.J.; Contreras, R.H. "DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure" (2002) International Journal of Quantum Chemistry. 89(6):525-534
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Abstract:
A rationalization of the conspicuous different abilities of saccharin and thiosaccharin to form coordination compounds with the first series of transition metal elements and to interact with heavy metal cations is sought. Their electronic molecular structures as well as those of their respective ions are compared performing natural bond orbitals (NBO) analyses of the four species. Upon deprotonation, the negative charge at the N atom in saccharin is almost constant while it decreases in thiosaccharin and the negative charge at the monocoordinated chalcogen atom is notably more increased in the latter than in the former. Apparently, the negative charge reorganization makes difficult the coordination of thiosaccharin with the first series of transition metal elements and favors its experimentally observed interaction with heavy metal cations such as cadmium, lead, mercury, silver, and thallium.
Registro:
| Documento: | Artículo |
| Título: | DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure |
| Autor: | Branda, M.M.; Castellani, N.J.; Tarulli, S.H.; Quinzani, O.V.; Baran, E.J.; Contreras, R.H. |
| Filiación: | Departamento de Fsica, Universidad Nacional del sur (UNS), Av. Alem 1253, 8000 Baha Blanca, Argentina Departamento de Qumica e Ingeniera Qumica, Universidad Nacional del sur (UNS), Baha Blanca, Argentina Departamento de Ciencias Exactas, CEQUINOR, Universidad Nacional de la Plata (UNLP), La Plata, Argentina Departamento de Fsica, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Buenos Aires, Argentina |
| Palabras clave: | Atoms; Electronic structure; Heavy metals; Molecular structure; Positive ions; Probability density function; Transition metals; Chalcogen; Coordination compounds; Density functional theory; Deprotonation; Natural bond orbitals analyses; Saccharin; Thiosaccharin; Organic compounds |
| Año: | 2002 |
| Volumen: | 89 |
| Número: | 6 |
| Página de inicio: | 525 |
| Página de fin: | 534 |
| DOI: | http://dx.doi.org/10.1002/qua.10308 |
| Título revista: | International Journal of Quantum Chemistry |
| Título revista abreviado: | Int J Quantum Chem |
| ISSN: | 00207608 |
| CODEN: | IJQCB |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v89_n6_p525_Branda |
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Citas:
---------- APA ----------
Branda, M.M., Castellani, N.J., Tarulli, S.H., Quinzani, O.V., Baran, E.J. & Contreras, R.H. (2002) . DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure. International Journal of Quantum Chemistry, 89(6), 525-534.http://dx.doi.org/10.1002/qua.10308
---------- CHICAGO ----------
Branda, M.M., Castellani, N.J., Tarulli, S.H., Quinzani, O.V., Baran, E.J., Contreras, R.H. "DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure" . International Journal of Quantum Chemistry 89, no. 6 (2002) : 525-534.http://dx.doi.org/10.1002/qua.10308
---------- MLA ----------
Branda, M.M., Castellani, N.J., Tarulli, S.H., Quinzani, O.V., Baran, E.J., Contreras, R.H. "DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure" . International Journal of Quantum Chemistry, vol. 89, no. 6, 2002, pp. 525-534.http://dx.doi.org/10.1002/qua.10308
---------- VANCOUVER ----------
Branda, M.M., Castellani, N.J., Tarulli, S.H., Quinzani, O.V., Baran, E.J., Contreras, R.H. DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure. Int J Quantum Chem. 2002;89(6):525-534.http://dx.doi.org/10.1002/qua.10308
