alexa Quantum Mechanical Modeling of Fluoromethylated-pyrrol Derivatives a Study on their Reactivities, Structures and Vibrational Properties | OMICS International| Abstract

ISSN: 2161-0398

Journal of Physical Chemistry & Biophysics

  • Research Article   
  • J Phys Chem Biophys 2014, Vol 4(1): 133
  • DOI: 10.4172/2161-0398.1000133

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 Tucuman, Ayacucho 471, 4000, San Miguel de Tucumán, Tucumán, Argentina
*Corresponding Author : Silvia A. Brandán, Cátedra de Química General, Instituto de Química Inorgánica, Facultad de Bioquímica, Química y Farmacia, Universidad Nacional de Tucuman, Ayacucho 471, 4000, San Miguel De Tucumán, Tucumán, Argentina, Tel: +54-381-4247752, Fax: +54-381-4248169, Email: [email protected]

Received Date: Jan 17, 2013 / Accepted Date: Feb 26, 2014 / Published Date: Feb 28, 2014

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.

Keywords: 1-5-(difluoromethyl-1H-pyrrol-2-yl-)ethanone; Vibrational spectra; Molecular structure; Force field; DFT calculations

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.

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