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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Abraham, Raymond J. Tormena, Cláudio F. Cormanich, Rodrigo A. Rittner, Roberto Braga, Carolyne B. Ducati, Lucas C. Fiorin, Barbara C. |
| Description | Country affiliation: Brazil Author Affiliation: Rittner R ( Physical Organic Chemistry Laboratory, Chemistry Institute, State University of Campinas, Caixa Postal 6154, 13083-970 Campinas, SP, Brazil. rittner@iqm.unicamp.br) |
| Abstract | The s-cis-trans isomerism of two furan derivatives [2-acetyl- (AF) and 2-acetyl-5-methylfuran, (AMF)] was analyzed, using data from the deconvolution of their carbonyl absorption band in two solvents (CH(2)Cl(2) and CH(3)CN). These infrared data showed that the O,O-trans conformers predominate in the less polar solvent (CH(2)Cl(2)), but these equilibria change in a more polar solvent (CH(3)CN) leading to a slight predominance of the O,O-cis conformers, in agreement with the theoretical calculations. The later results were obtained using B3LYP-IEFPCM/6-31++g(3df,3p) level of theory, which taking into account the solvent effects at IEFPCM (Integral Equation Formalism Polarizable Continuum Model). Low temperature (13)CNMR spectra in CD(2)Cl(2) (ca. -75 °C) showed pairs of signals for each carbon, due to the known high energy barrier for the cis-trans interconversion leading to a large predominance of the trans isomers, which decreases in acetone-d(6). This was confirmed by their (1)HNMR spectra at the same temperatures. Moreover, despite the larger hyperconjugative interactions for the O,O-cis isomers, obtained from NBO data, these isomers are destabilized by the their Lewis energy. |
| ISSN | 13861425 |
| Volume Number | 103 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2013-02-15 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Furans Chemistry Acetylation Isomerism Magnetic Resonance Spectroscopy Methylation Molecular Conformation Solvents Spectroscopy, Fourier Transform Infrared Journal Article Research Support, Non-u.s. Gov't Discipline Spectroscopy |
| Content Type | Text |
| Resource Type | Article |
| Subject | Spectroscopy Atomic and Molecular Physics, and Optics Analytical Chemistry Instrumentation |
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