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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todo:paper_13861425_v66_n4-5_p1208_Jubert2023-10-03T16:12:18Z Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin Jubert, A.H. Alegre, M.L. Diez, R.P. Pomilio, A.B. Szewczuk, V.D. 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. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_13861425_v66_n4-5_p1208_Jubert |
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Universidad de Buenos Aires |
| institution_str |
I-28 |
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R-134 |
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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 Jubert, A.H. Alegre, M.L. Diez, R.P. Pomilio, A.B. Szewczuk, V.D. 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. |
| format |
JOUR |
| author |
Jubert, A.H. Alegre, M.L. Diez, R.P. Pomilio, A.B. Szewczuk, V.D. |
| author_facet |
Jubert, A.H. Alegre, M.L. Diez, R.P. Pomilio, A.B. Szewczuk, V.D. |
| author_sort |
Jubert, A.H. |
| 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 |
| url |
http://hdl.handle.net/20.500.12110/paper_13861425_v66_n4-5_p1208_Jubert |
| work_keys_str_mv |
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1807324310622175232 |