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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Autor principal: Contreras, Rubén Horacio
Publicado: 2002
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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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spelling 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
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