DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure
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 ion...
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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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2002
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| LEADER | 06786caa a22009617a 4500 | ||
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| 001 | PAPER-5214 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250204092407.0 | ||
| 008 | 190411s2002 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-0037144550 | |
| 030 | |a IJQCB | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Branda, María Marta | |
| 245 | 1 | 0 | |a DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure |
| 260 | |c 2002 | ||
| 270 | 1 | 0 | |m Branda, M.M.; Departamento de Física, UNS, Av. Alem 1253, 8000 Bahía Blanca, Argentina; email: cabranda@criba.edu.ar |
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a 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. |l eng | |
| 593 | |a Departamento de Fsica, Universidad Nacional del sur (UNS), Av. Alem 1253, 8000 Baha Blanca, Argentina | ||
| 593 | |a Departamento de Qumica e Ingeniera Qumica, Universidad Nacional del sur (UNS), Baha Blanca, Argentina | ||
| 593 | |a Departamento de Ciencias Exactas, CEQUINOR, Universidad Nacional de la Plata (UNLP), La Plata, Argentina | ||
| 593 | |a Departamento de Fsica, Facultad de Ciencias Exactas y Naturales, Ciudad Universitaria, Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a ATOMS |
| 690 | 1 | 0 | |a ELECTRONIC STRUCTURE |
| 690 | 1 | 0 | |a HEAVY METALS |
| 690 | 1 | 0 | |a MOLECULAR STRUCTURE |
| 690 | 1 | 0 | |a POSITIVE IONS |
| 690 | 1 | 0 | |a PROBABILITY DENSITY FUNCTION |
| 690 | 1 | 0 | |a TRANSITION METALS |
| 690 | 1 | 0 | |a CHALCOGEN |
| 690 | 1 | 0 | |a COORDINATION COMPOUNDS |
| 690 | 1 | 0 | |a DENSITY FUNCTIONAL THEORY |
| 690 | 1 | 0 | |a DEPROTONATION |
| 690 | 1 | 0 | |a NATURAL BOND ORBITALS ANALYSES |
| 690 | 1 | 0 | |a SACCHARIN |
| 690 | 1 | 0 | |a THIOSACCHARIN |
| 690 | 1 | 0 | |a ORGANIC COMPOUNDS |
| 700 | 1 | |a Castellani, Norberto Jorge | |
| 700 | 1 | |a Tarulli, S.H. | |
| 700 | 1 | |a Quinzani, O.V. | |
| 700 | 1 | |a Baran, Enrique José | |
| 700 | 1 | |a Contreras, Rubén Horacio | |
| 773 | 0 | |d 2002 |g v. 89 |h pp. 525-534 |k n. 6 |p Int J Quantum Chem |x 00207608 |w (AR-BaUEN)CENRE-16 |t International Journal of Quantum Chemistry | |
| 856 | 4 | 1 | |u https://www.scopus.com/inward/record.uri?eid=2-s2.0-0037144550&doi=10.1002%2fqua.10308&partnerID=40&md5=f65fd47748d39fd8d6e9320dbbfd6c03 |y Registro en Scopus |
| 856 | 4 | 0 | |u https://doi.org/10.1002/qua.10308 |y DOI |
| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_00207608_v89_n6_p525_Branda |y Handle |
| 856 | 4 | 0 | |u https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v89_n6_p525_Branda |y Registro en la Biblioteca Digital |
| 961 | |a paper_00207608_v89_n6_p525_Branda |b paper |c PE | ||
| 962 | |a info:eu-repo/semantics/article |a info:ar-repo/semantics/artículo |b info:eu-repo/semantics/publishedVersion | ||
| 963 | |a VARI | ||
| 999 | |c 66167 | ||