Artículo
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" (2007) Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy. 66(4-5):1208-1221
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Abstract:
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.
Registro:
| Documento: | Artículo |
| Título: | Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin |
| Autor: | Jubert, A.H.; Alegre, M.L.; Diez, R.P.; Pomilio, A.B.; Szewczuk, V.D. |
| Filiación: | CEQUINOR, Centro de Química Inorgánica, CONICET, UNLP, CC 962, 1900 La Plata, Argentina PROPLAME (UBA, CONICET), Departamento de Química Orgánica, Facultad de Ciencias Exactas y Naturales, Pabellon 2, Ciudad Universitaria, C1428EHA Buenos Aires, Argentina |
| Palabras clave: | 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 |
| Año: | 2007 |
| Volumen: | 66 |
| Número: | 4-5 |
| Página de inicio: | 1208 |
| Página de fin: | 1221 |
| DOI: | http://dx.doi.org/10.1016/j.saa.2006.06.017 |
| Título revista: | Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy |
| Título revista abreviado: | Spectrochim. Acta Part A Mol. Biomol. Spectrosc. |
| ISSN: | 13861425 |
| CODEN: | SAMCA |
| CAS: | cipermethrin, 52315-07-8; cypermethrin, 52315-07-8; Pyrethrins |
| Registro: | https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_13861425_v66_n4-5_p1208_Jubert |
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Citas:
---------- APA ----------
Jubert, A.H., Alegre, M.L., Diez, R.P., Pomilio, A.B. & Szewczuk, V.D. (2007) . Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin. Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, 66(4-5), 1208-1221.http://dx.doi.org/10.1016/j.saa.2006.06.017
---------- CHICAGO ----------
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" . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy 66, no. 4-5 (2007) : 1208-1221.http://dx.doi.org/10.1016/j.saa.2006.06.017
---------- MLA ----------
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" . Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy, vol. 66, no. 4-5, 2007, pp. 1208-1221.http://dx.doi.org/10.1016/j.saa.2006.06.017
---------- VANCOUVER ----------
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. Spectrochim. Acta Part A Mol. Biomol. Spectrosc. 2007;66(4-5):1208-1221.http://dx.doi.org/10.1016/j.saa.2006.06.017
