Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate

The aim of this study was to evaluate the structural and vibrational properties and biological activity of 2-chloroethyl(methylsulfonyl)methanesulfonate, CH3SO2CH2SO2OCH2CH2&...

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Detalles Bibliográficos
Autores principales:	Galván, Jorge Edgardo, Defonsi Lestard, Maria Eliana, Piro, Oscar Enrique, Echeverría, Gustavo Alberto, Molina, Rocío Daniela Inés, Arena, Mario Eduardo, Ulic, Sonia Elizabeth, Tuttolomondo, María Eugenia, Ben Altabef, Aída
Formato:	Articulo Preprint
Lenguaje:	Inglés
Publicado:	2018
Materias:	Química Crystal structure Raman spectroscopies FTIR NBO calculations DFT calculations
Acceso en línea:	http://sedici.unlp.edu.ar/handle/10915/100589 https://ri.conicet.gov.ar/11336/91281 https://pubs.rsc.org/en/content/articlelanding/2018/NJ/C7NJ05138G
Aporte de:	SEDICI (UNLP) de Universidad Nacional de La Plata

id	I19-R120-10915-100589
record_format	dspace
institution	Universidad Nacional de La Plata
institution_str	I-19
repository_str	R-120
collection	SEDICI (UNLP)
language	Inglés
topic	Química Crystal structure Raman spectroscopies FTIR NBO calculations DFT calculations
spellingShingle	Química Crystal structure Raman spectroscopies FTIR NBO calculations DFT calculations Galván, Jorge Edgardo Defonsi Lestard, Maria Eliana Piro, Oscar Enrique Echeverría, Gustavo Alberto Molina, Rocío Daniela Inés Arena, Mario Eduardo Ulic, Sonia Elizabeth Tuttolomondo, María Eugenia Ben Altabef, Aída Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
topic_facet	Química Crystal structure Raman spectroscopies FTIR NBO calculations DFT calculations
description	The aim of this study was to evaluate the structural and vibrational properties and biological activity of 2-chloroethyl(methylsulfonyl)methanesulfonate, CH<sub>3</sub>SO<sub>2</sub>CH<sub>2</sub>SO<sub></sub>2OCH<sub>2</sub>CH<sub>2</sub>Cl (clomesone). The solid-state molecular structure has been isolated and characterized using experimental (X-ray diffraction) and theoretical (DFT method) methodologies. The molecules are packed through C-H⋯O bifurcated interactions and Cl⋯Cl interactions. The experimental investigations are supplemented by quantum chemical calculations and Hirshfeld surface calculations. Furthermore, the infrared and Raman spectra of the solid phase have been obtained, and the observed bands are assigned to the vibrational normal modes. This study is completed using the atoms-in-molecules (AIM) theory and natural bond orbital (NBO) analysis. Finally, we studied the function of clomesone in biofilm formation and investigated a methanesulfonate complex with respect to QS activity.
format	Articulo Preprint
author	Galván, Jorge Edgardo Defonsi Lestard, Maria Eliana Piro, Oscar Enrique Echeverría, Gustavo Alberto Molina, Rocío Daniela Inés Arena, Mario Eduardo Ulic, Sonia Elizabeth Tuttolomondo, María Eugenia Ben Altabef, Aída
author_facet	Galván, Jorge Edgardo Defonsi Lestard, Maria Eliana Piro, Oscar Enrique Echeverría, Gustavo Alberto Molina, Rocío Daniela Inés Arena, Mario Eduardo Ulic, Sonia Elizabeth Tuttolomondo, María Eugenia Ben Altabef, Aída
author_sort	Galván, Jorge Edgardo
title	Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
title_short	Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
title_full	Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
title_fullStr	Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
title_full_unstemmed	Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
title_sort	synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
publishDate	2018
url	http://sedici.unlp.edu.ar/handle/10915/100589 https://ri.conicet.gov.ar/11336/91281 https://pubs.rsc.org/en/content/articlelanding/2018/NJ/C7NJ05138G
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bdutipo_str	Repositorios
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Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate

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