info:eu-repo/semantics/article
Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate
Fecha
2018-06Registro en:
Galván, Jorge Edgardo; Defonsi Lestard, Maria Eliana; Piro, Oscar Enrique; Echeverría, Gustavo Alberto; Molina, Rocío Daniela Inés; et al.; Synthesis, characterization and crystal structure of 2-chloroethyl(methylsulfonyl)methanesulfonate; Royal Society of Chemistry; New Journal of Chemistry; 42; 13; 6-2018; 11073-11084
1144-0546
CONICET Digital
CONICET
Autor
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
Resumen
The aim of this study was to evaluate the structural and vibrational properties and biological activity of 2-chloroethyl(methylsulfonyl)methanesulfonate, CH3SO2CH2SO2OCH2CH2Cl (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.