| 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 |
