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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Acceso en línea: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v89_n6_p525_Branda http://hdl.handle.net/20.500.12110/paper_00207608_v89_n6_p525_Branda |
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paper:paper_00207608_v89_n6_p525_Branda2023-06-08T14:41:45Z DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure Contreras, Rubén Horacio 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 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. Fil:Contreras, R.H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2002 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v89_n6_p525_Branda http://hdl.handle.net/20.500.12110/paper_00207608_v89_n6_p525_Branda |
institution |
Universidad de Buenos Aires |
institution_str |
I-28 |
repository_str |
R-134 |
collection |
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) |
topic |
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 |
spellingShingle |
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 Contreras, Rubén Horacio DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure |
topic_facet |
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 |
description |
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. |
author |
Contreras, Rubén Horacio |
author_facet |
Contreras, Rubén Horacio |
author_sort |
Contreras, Rubén Horacio |
title |
DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure |
title_short |
DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure |
title_full |
DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure |
title_fullStr |
DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure |
title_full_unstemmed |
DFT study of electronic structure of saccharin, thiosaccharin, and their respective ions: Effects of metal coordination on thiosaccharinate electronic structure |
title_sort |
dft study of electronic structure of saccharin, thiosaccharin, and their respective ions: effects of metal coordination on thiosaccharinate electronic structure |
publishDate |
2002 |
url |
https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_00207608_v89_n6_p525_Branda http://hdl.handle.net/20.500.12110/paper_00207608_v89_n6_p525_Branda |
work_keys_str_mv |
AT contrerasrubenhoracio dftstudyofelectronicstructureofsaccharinthiosaccharinandtheirrespectiveionseffectsofmetalcoordinationonthiosaccharinateelectronicstructure |
_version_ |
1768545770291593216 |