Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin

NMR, infrared and Raman vibrational spectra of alpha-cypermethrin have been measured at room temperature. Infrared spectra were also recorded to low temperature. The spectra were analyzed by means of ab initio calculations. The conformational space of both enantiomers and some rotamers A, B and C of...

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Autor principal:	Pomilio, Alicia Beatriz
Publicado:	2007
Materias:	Alpha-cypermethrin DFT IR NMR Raman Density functional theory Enantiomers Infrared spectroscopy Nuclear magnetic resonance spectroscopy Raman scattering Vibrational spectra Vibrational spectroscopy Conformers Functional density calculations Rotamers Organic compounds cipermethrin pyrethroid article chemical model chemical structure chemistry conformation electricity infrared spectrophotometry nuclear magnetic resonance spectroscopy Raman spectrometry stereoisomerism thermodynamics vibration Electrostatics Magnetic Resonance Spectroscopy Models, Chemical Models, Molecular Molecular Conformation Pyrethrins Spectrophotometry, Infrared Spectrum Analysis, Raman Stereoisomerism Thermodynamics Vibration
Acceso en línea:	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13861425_v66_n4-5_p1208_Jubert http://hdl.handle.net/20.500.12110/paper_13861425_v66_n4-5_p1208_Jubert
Aporte de:	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires

id	paper:paper_13861425_v66_n4-5_p1208_Jubert
record_format	dspace
spelling	paper:paper_13861425_v66_n4-5_p1208_Jubert2023-06-08T16:12:48Z Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin Pomilio, Alicia Beatriz Alpha-cypermethrin DFT IR NMR Raman Density functional theory Enantiomers Infrared spectroscopy Nuclear magnetic resonance spectroscopy Raman scattering Vibrational spectra Vibrational spectroscopy Alpha-cypermethrin Conformers Functional density calculations Rotamers Organic compounds cipermethrin pyrethroid article chemical model chemical structure chemistry conformation electricity infrared spectrophotometry nuclear magnetic resonance spectroscopy Raman spectrometry stereoisomerism thermodynamics vibration Electrostatics Magnetic Resonance Spectroscopy Models, Chemical Models, Molecular Molecular Conformation Pyrethrins Spectrophotometry, Infrared Spectrum Analysis, Raman Stereoisomerism Thermodynamics Vibration NMR, infrared and Raman vibrational spectra of alpha-cypermethrin have been measured at room temperature. Infrared spectra were also recorded to low temperature. The spectra were analyzed by means of ab initio calculations. The conformational space of both enantiomers and some rotamers A, B and C of alpha-cypermethrin has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest-energy conformers of each species as obtained in the simulations. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations. The molecular electrostatic potential maps were obtained and analyzed. © 2006 Elsevier B.V. All rights reserved. Fil:Pomilio, A.B. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. 2007 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13861425_v66_n4-5_p1208_Jubert http://hdl.handle.net/20.500.12110/paper_13861425_v66_n4-5_p1208_Jubert
institution	Universidad de Buenos Aires
institution_str	I-28
repository_str	R-134
collection	Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic	Alpha-cypermethrin DFT IR NMR Raman Density functional theory Enantiomers Infrared spectroscopy Nuclear magnetic resonance spectroscopy Raman scattering Vibrational spectra Vibrational spectroscopy Alpha-cypermethrin Conformers Functional density calculations Rotamers Organic compounds cipermethrin pyrethroid article chemical model chemical structure chemistry conformation electricity infrared spectrophotometry nuclear magnetic resonance spectroscopy Raman spectrometry stereoisomerism thermodynamics vibration Electrostatics Magnetic Resonance Spectroscopy Models, Chemical Models, Molecular Molecular Conformation Pyrethrins Spectrophotometry, Infrared Spectrum Analysis, Raman Stereoisomerism Thermodynamics Vibration
spellingShingle	Alpha-cypermethrin DFT IR NMR Raman Density functional theory Enantiomers Infrared spectroscopy Nuclear magnetic resonance spectroscopy Raman scattering Vibrational spectra Vibrational spectroscopy Alpha-cypermethrin Conformers Functional density calculations Rotamers Organic compounds cipermethrin pyrethroid article chemical model chemical structure chemistry conformation electricity infrared spectrophotometry nuclear magnetic resonance spectroscopy Raman spectrometry stereoisomerism thermodynamics vibration Electrostatics Magnetic Resonance Spectroscopy Models, Chemical Models, Molecular Molecular Conformation Pyrethrins Spectrophotometry, Infrared Spectrum Analysis, Raman Stereoisomerism Thermodynamics Vibration Pomilio, Alicia Beatriz Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin
topic_facet	Alpha-cypermethrin DFT IR NMR Raman Density functional theory Enantiomers Infrared spectroscopy Nuclear magnetic resonance spectroscopy Raman scattering Vibrational spectra Vibrational spectroscopy Alpha-cypermethrin Conformers Functional density calculations Rotamers Organic compounds cipermethrin pyrethroid article chemical model chemical structure chemistry conformation electricity infrared spectrophotometry nuclear magnetic resonance spectroscopy Raman spectrometry stereoisomerism thermodynamics vibration Electrostatics Magnetic Resonance Spectroscopy Models, Chemical Models, Molecular Molecular Conformation Pyrethrins Spectrophotometry, Infrared Spectrum Analysis, Raman Stereoisomerism Thermodynamics Vibration
description	NMR, infrared and Raman vibrational spectra of alpha-cypermethrin have been measured at room temperature. Infrared spectra were also recorded to low temperature. The spectra were analyzed by means of ab initio calculations. The conformational space of both enantiomers and some rotamers A, B and C of alpha-cypermethrin has been scanned using molecular dynamics and complemented with functional density calculations that optimize the geometry of the lowest-energy conformers of each species as obtained in the simulations. The vibrational frequencies and the 1H and 13C NMR chemical shifts were assigned using functional density calculations. The molecular electrostatic potential maps were obtained and analyzed. © 2006 Elsevier B.V. All rights reserved.
author	Pomilio, Alicia Beatriz
author_facet	Pomilio, Alicia Beatriz
author_sort	Pomilio, Alicia Beatriz
title	Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin
title_short	Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin
title_full	Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin
title_fullStr	Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin
title_full_unstemmed	Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin
title_sort	vibrational spectra, nmr and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin
publishDate	2007
url	https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13861425_v66_n4-5_p1208_Jubert http://hdl.handle.net/20.500.12110/paper_13861425_v66_n4-5_p1208_Jubert
work_keys_str_mv	AT pomilioaliciabeatriz vibrationalspectranmrandtheoreticalstudiesoftheenantiomersandrotamersofalphacypermethrin
_version_	1768542330575388672

Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin

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