Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10642
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dc.contributor.authorChattopadhyay, Nitin-
dc.contributor.authorReva, Igor-
dc.contributor.authorLapinski, Leszek-
dc.contributor.authorLapinski, Leszek-
dc.contributor.authorFausto, Rui-
dc.contributor.authorArnaut, Luís G.-
dc.contributor.authorFormosinho, Sebastião J.-
dc.date.accessioned2009-07-13T08:12:24Z-
dc.date.available2009-07-13T08:12:24Z-
dc.date.issued2002-04-18-
dc.identifier.citationThe Journal of Physical Chemistry A. 106:15 (2002) 3722-3726en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10642-
dc.description.abstractThe low-temperature matrix isolation technique in combination with FTIR spectroscopy, has been used to study the trans−cis photoisomerization of p-(dimethylamino)-β-chlorostyrene (DMACS). The highly dominant form of the compound immediately after deposition in argon matrix has been identified, by comparison of its experimental infrared spectrum with that calculated at the DFT(B3LYP)/6-31G** level, as the trans isomer. Upon UV irradiation of the matrix, a photoreaction was observed resulting in the appearance of a new IR spectrum corresponding to the photoproduct. By comparison with the theoretically predicted spectra, the photoproduct was identified as the cis form of DMACS. Cross-sections of the potential energy surfaces (PES) along the C1−C10C11−Cl torsional coordinate in the ground (S0) as well as in the lowest excited singlet (S1) states were generated using the semiempirical (AM1) method. Although the relative energies of the two isomers are quite close (4.6 kJ mol-1, MP2/6-31G** calculation) in the ground state, the PES reflects that attainment of the equilibrium in the distribution of the two isomers is restricted because of a large activation barrier. The simulated PES, however, corroborates a trans → cis photoisomerization process involving the participation of the S1 state.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titlePhotoisomerization of p-(Dimethylamino)-β-chlorostyrene: A Low Temperature Matrix Isolation FTIR Studyen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp013715c-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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