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| Content Provider | World Health Organization (WHO)-Global Index Medicus |
|---|---|
| Author | Tormena, Cláudio F. 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, P.O. Box 6154, 13083-970 Campinas, SP, Brazil. rittner@iqm.unicamp.br) |
| Abstract | The s-cis-trans isomerisms of some derivatives of thiophene (2-acetyl, AT; 2-acetyl-5-bromo, ABT and 2-acetyl-5-chloro, ACT) were analyzed, using data from deconvolution of their carbonyl absorption bands in two solvents (CCl4 and CHCl3). These infrared data showed that the O,S-cis conformer largely predominates in the studied solvents and that the same occurs in the gas phase, as observed from theoretical calculations. The latter results were obtained using B3LYP/6-311++G(3df,3p) and MP2/6-311++G(3df,3p) levels of theory, with zero-point energy correction. Moreover, the use of the IEFPCM (Integral Equation Formalism Polarizable Continuum Model) to take into account the solvent effects, using the same levels of theory, confirmed the results observed from infrared data. Low temperature 13C NMR spectra in CS2/CD2Cl2 (-90 °C) and in acetone-d6 (-80°C) did not show pairs of signals for each carbon, due to the known low energy barrier (â ¼8 kcal mol(-1)) for the cis-trans interconversion. Data from NBO calculations show that the nO(2)â σS-C5* and nO(2)â σC2-C3* interactions occur only in the O,S-cis isomer and can explain its conformational preference. |
| ISSN | 13861425 |
| Issue Number | 5 |
| Volume Number | 79 |
| e-ISSN | 18733557 |
| Journal | Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy |
| Language | English |
| Publisher | Elsevier |
| Publisher Date | 2011-09-01 |
| Publisher Place | Great Britain (UK) |
| Access Restriction | One Nation One Subscription (ONOS) |
| Subject Keyword | Models, Theoretical Molecular Conformation Solvents Chemistry Spectrophotometry, Infrared Thiophenes Magnetic Resonance Spectroscopy Models, Chemical 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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