Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10528
Title: A Matrix Isolation Spectroscopic and Quantum Chemical Study of Fumaric and Maleic Acid
Authors: Maçôas, Ermelinda M. S. 
Fausto, Rui 
Lundell, Jan 
Pettersson, Mika 
Khriachtchev, Leonid 
Räsänen, Markku 
Issue Date: 19-Apr-2001
Publisher: American Chemical Society
Citation: The Journal of Physical Chemistry A. 105:15 (2001) 3922-3933
Abstract: 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: http://hdl.handle.net/10316/10528
ISSN: 1089-5639
DOI: 10.1021/jp003802p
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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