alexa Quantum Mechanical Modeling of Fluoromethylated-pyrrol Derivatives a Study on their Reactivities, Structures and Vibrational Properties
ISSN: 2161-0398

Journal of Physical Chemistry & Biophysics
Open Access

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Research Article

Quantum Mechanical Modeling of Fluoromethylated-pyrrol Derivatives a Study on their Reactivities, Structures and Vibrational Properties

Pablo G. Cataldo, María V. Castillo and Silvia A. Brandán*
Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucumán, Ayacucho 471, 4000, San Miguel de Tucumán, Tucumán, R. Argentina
Corresponding Author : Silvia A. Brandán
Cátedra de Química General
Instituto de Química Inorgánica
Facultad de Bioquímica, Química y Farmacia
Universidad Nacional de Tucumán, Ayacucho 471, 4000
San Miguel de Tucumán, Tucumán, R. Argentina
Tel: +54-381-4247752
Fax: +54-381-4248169
E-mail: [email protected]
Received January 17, 2014; Accepted February 26, 2014; Published February 28, 2014
Citation: Cataldo PG, Castillo MV, Brandán SA (2014) Quantum Mechanical Modeling of Fluoromethylated-pyrrol Derivatives a Study on their Reactivities, Structures and Vibrational Properties. J Phys Chem Biophys 4:133. doi:10.4172/2161-0398.1000133
Copyright: © 2014 Cataldo PG, et al. This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

Abstract

In this work, the structural and vibrational properties of 1-5-(difluoromethyl-1H-pyrrol-2-yl-) ethanone (DFPE) were studied by using the hybrid B3LYP/6-31G* method. The properties were analyzed and compared with those obtained for 1-(1H-pyrrol-2-yl) ethanone (PE) and 1-(5-(trifluoromethyl)-1H-pyrrol-2-yl) ethanone (TFPE). The theoretical 1H-NMR, 13C-NMR and 19F-NMR chemical shifts for DFPE were predicted by using the B3LYP/6-311++G** approach with the GIAO and CGST methods showing the three spectra good concordances with the corresponding experimental ones. A complete assignment of the vibrational spectra was presented.

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