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https://hdl.handle.net/10316/10528
Título: | A Matrix Isolation Spectroscopic and Quantum Chemical Study of Fumaric and Maleic Acid | Autor: | Maçôas, Ermelinda M. S. Fausto, Rui Lundell, Jan Pettersson, Mika Khriachtchev, Leonid Räsänen, Markku |
Data: | 19-Abr-2001 | Editora: | American Chemical Society | Citação: | The Journal of Physical Chemistry A. 105:15 (2001) 3922-3933 | Resumo: | Relative energies and vibrational spectra of buthenedioic acid [(E)- and (Z)-HOOC−CHCH−COOH; fumaric and maleic acids] were calculated using Hartree−Fock (HF), Møller−Plesset to 2nd order (MP2), and B3LYP Density Functional Theory (DFT) levels of approximation. Computationally the lowest energy conformer of maleic acid has a nearly planar structure with an OH···OC intramolecular hydrogen bond closing a seven member ring. Second conformer of maleic acid adopts a cis arrangement around the C−O bonds and exhibits the two carbonyl bonds in a nearly orthogonal arrangement with one carboxylic group in the plane containing the carbon atoms. Fumaric acid has three planar conformers with relative energies within 5 kJ mol-1. These conformers exhibit a cis arrangement around the C−O bond and differ by the relative conformation of their OC−CC axes. The infrared spectra of the studied compounds isolated in a solid argon matrix feature the most stable conformers. Narrowband tunable irradiation in the near-infrared region (6901 cm-1) was found to promote a conversion of the second most stable conformer of maleic acid into the most stable conformer. | URI: | https://hdl.handle.net/10316/10528 | ISSN: | 1089-5639 | DOI: | 10.1021/jp003802p | Direitos: | openAccess |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
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A Matrix Isolation Spectroscopic and Quantum Chemical Study.pdf | 173.68 kB | Adobe PDF | Ver/Abrir |
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