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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| Formato: | Capítulo de libro |
| Lenguaje: | Inglés |
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2007
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| Acceso en línea: | Registro en Scopus DOI Handle Registro en la Biblioteca Digital |
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| LEADER | 08834caa a22013577a 4500 | ||
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| 001 | PAPER-6641 | ||
| 003 | AR-BaUEN | ||
| 005 | 20230518203620.0 | ||
| 008 | 190411s2007 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-33847658704 | |
| 024 | 7 | |2 cas |a cipermethrin, 52315-07-8; cypermethrin, 52315-07-8; Pyrethrins | |
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 030 | |a SAMCA | ||
| 100 | 1 | |a Jubert, A.H. | |
| 245 | 1 | 0 | |a Vibrational spectra, NMR and theoretical studies of the enantiomers and rotamers of alpha-cypermethrin |
| 260 | |c 2007 | ||
| 270 | 1 | 0 | |m Jubert, A.H.; CEQUINOR, Centro de Química Inorgánica, CONICET, UNLP, CC 962, 1900 La Plata, Argentina; email: jubert@quimica.unlp.edu.ar |
| 506 | |2 openaire |e Política editorial | ||
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| 520 | 3 | |a 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. |l eng | |
| 536 | |a Detalles de la financiación: Universidad Nacional del Centro de la Provincia de Buenos Aires | ||
| 536 | |a Detalles de la financiación: National Council for Scientific Research | ||
| 536 | |a Detalles de la financiación: Universidad Nacional del Centro de la Provincia de Buenos Aires | ||
| 536 | |a Detalles de la financiación: Centro de Investigación en Computación | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: The authors acknowledge CONICET, Universidad Nacional de La Plata and Universidad de Buenos Aires (Argentina) for financial support. A.H.J. is member of the Scientific Research Career (CIC, Provincia de Buenos Aires), Argentina and A.B.P. is senior research member of the National Research Council of Argentina (CONICET, Argentina). | ||
| 593 | |a CEQUINOR, Centro de Química Inorgánica, CONICET, UNLP, CC 962, 1900 La Plata, Argentina | ||
| 593 | |a PROPLAME (UBA, CONICET), Departamento de Química Orgánica, Facultad de Ciencias Exactas y Naturales, Pabellon 2, Ciudad Universitaria, C1428EHA Buenos Aires, Argentina | ||
| 690 | 1 | 0 | |a ALPHA-CYPERMETHRIN |
| 690 | 1 | 0 | |a DFT |
| 690 | 1 | 0 | |a IR |
| 690 | 1 | 0 | |a NMR |
| 690 | 1 | 0 | |a RAMAN |
| 690 | 1 | 0 | |a DENSITY FUNCTIONAL THEORY |
| 690 | 1 | 0 | |a ENANTIOMERS |
| 690 | 1 | 0 | |a INFRARED SPECTROSCOPY |
| 690 | 1 | 0 | |a NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY |
| 690 | 1 | 0 | |a RAMAN SCATTERING |
| 690 | 1 | 0 | |a VIBRATIONAL SPECTRA |
| 690 | 1 | 0 | |a VIBRATIONAL SPECTROSCOPY |
| 690 | 1 | 0 | |a ALPHA-CYPERMETHRIN |
| 690 | 1 | 0 | |a CONFORMERS |
| 690 | 1 | 0 | |a FUNCTIONAL DENSITY CALCULATIONS |
| 690 | 1 | 0 | |a ROTAMERS |
| 690 | 1 | 0 | |a ORGANIC COMPOUNDS |
| 690 | 1 | 0 | |a CIPERMETHRIN |
| 690 | 1 | 0 | |a PYRETHROID |
| 690 | 1 | 0 | |a ARTICLE |
| 690 | 1 | 0 | |a CHEMICAL MODEL |
| 690 | 1 | 0 | |a CHEMICAL STRUCTURE |
| 690 | 1 | 0 | |a CHEMISTRY |
| 690 | 1 | 0 | |a CONFORMATION |
| 690 | 1 | 0 | |a ELECTRICITY |
| 690 | 1 | 0 | |a INFRARED SPECTROPHOTOMETRY |
| 690 | 1 | 0 | |a NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY |
| 690 | 1 | 0 | |a RAMAN SPECTROMETRY |
| 690 | 1 | 0 | |a STEREOISOMERISM |
| 690 | 1 | 0 | |a THERMODYNAMICS |
| 690 | 1 | 0 | |a VIBRATION |
| 690 | 1 | 0 | |a ELECTROSTATICS |
| 690 | 1 | 0 | |a MAGNETIC RESONANCE SPECTROSCOPY |
| 690 | 1 | 0 | |a MODELS, CHEMICAL |
| 690 | 1 | 0 | |a MODELS, MOLECULAR |
| 690 | 1 | 0 | |a MOLECULAR CONFORMATION |
| 690 | 1 | 0 | |a PYRETHRINS |
| 690 | 1 | 0 | |a SPECTROPHOTOMETRY, INFRARED |
| 690 | 1 | 0 | |a SPECTRUM ANALYSIS, RAMAN |
| 690 | 1 | 0 | |a STEREOISOMERISM |
| 690 | 1 | 0 | |a THERMODYNAMICS |
| 690 | 1 | 0 | |a VIBRATION |
| 700 | 1 | |a Alegre, M.L. | |
| 700 | 1 | |a Diez, R.P. | |
| 700 | 1 | |a Pomilio, A.B. | |
| 700 | 1 | |a Szewczuk, V.D. | |
| 773 | 0 | |d 2007 |g v. 66 |h pp. 1208-1221 |k n. 4-5 |p Spectrochim. Acta Part A Mol. Biomol. Spectrosc. |x 13861425 |w (AR-BaUEN)CENRE-6900 |t Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy | |
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| 856 | 4 | 0 | |u https://hdl.handle.net/20.500.12110/paper_13861425_v66_n4-5_p1208_Jubert |y Handle |
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