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

Cataldo, Pablo G.; Castillo, María V.; Brandán, Silvia A.

dc.contributor.author	Cataldo, Pablo G.
dc.contributor.author	Castillo, María V.
dc.contributor.author	Brandán, Silvia A.
dc.date.accessioned	2018-07-12T08:05:48Z
dc.date.available	2018-07-12T08:05:48Z
dc.date.issued	2014-02
dc.identifier.citation	J Phys Chem Biophys 2014, Vol 4(1): 133	en_US
dc.identifier.issn	2161-0398
dc.identifier.uri	DOI: 10.4172/2161-0398.1000133
dc.identifier.uri	http://hdl.handle.net/123456789/1823
dc.description.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.	en_US
dc.language.iso	en	en_US
dc.subject	1-5-(difluoromethyl-1H-pyrrol-2-yl-)ethanone	en_US
dc.subject	Vibrational spectra	en_US
dc.subject	Molecular structure	en_US
dc.subject	Force field	en_US
dc.subject	DFT calculations	en_US
dc.title	Quantum Mechanical Modeling of Fluoromethylated-pyrrol Derivatives a Study on their Reactivities, Structures and Vibrational Properties	en_US
dc.type	Article	en_US