Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/10528
DC Field | Value | Language |
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dc.contributor.author | Maçôas, Ermelinda M. S. | - |
dc.contributor.author | Fausto, Rui | - |
dc.contributor.author | Lundell, Jan | - |
dc.contributor.author | Pettersson, Mika | - |
dc.contributor.author | Khriachtchev, Leonid | - |
dc.contributor.author | Räsänen, Markku | - |
dc.date.accessioned | 2009-07-07T13:05:46Z | - |
dc.date.available | 2009-07-07T13:05:46Z | - |
dc.date.issued | 2001-04-19 | - |
dc.identifier.citation | The Journal of Physical Chemistry A. 105:15 (2001) 3922-3933 | en_US |
dc.identifier.issn | 1089-5639 | - |
dc.identifier.uri | https://hdl.handle.net/10316/10528 | - |
dc.description.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. | en_US |
dc.language.iso | eng | en_US |
dc.publisher | American Chemical Society | en_US |
dc.rights | openAccess | eng |
dc.title | A Matrix Isolation Spectroscopic and Quantum Chemical Study of Fumaric and Maleic Acid | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1021/jp003802p | - |
uc.controloAutoridade | Sim | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0002-8264-6854 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
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A Matrix Isolation Spectroscopic and Quantum Chemical Study.pdf | 173.68 kB | Adobe PDF | View/Open |
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