Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17807
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dc.contributor.authorGómez-Zavaglia, A.-
dc.contributor.authorReva, I. D.-
dc.contributor.authorFausto, R.-
dc.date.accessioned2011-12-05T11:33:51Z-
dc.date.available2011-12-05T11:33:51Z-
dc.date.issued2002-
dc.identifier.urihttp://hdl.handle.net/10316/17807-
dc.description.abstractThe structures and vibrational spectra of the preferred conformers of the neutral form of N,N-dimethylglycine (DMG) were studied by a combined approach, using DFT(B3LYP)/6-311++G** and MP2/6-31++G** calculations and low temperature matrix isolation IR spectroscopy. The conformational ground state was found to be the intramolecularly O–HN hydrogen-bonded GAT form, where the (lone pair)-N–C–C and N–C–CO dihedral angles are 30° (gauche; G) and ca. 180° (anti; A), respectively, and the carboxylic group assumes the trans (T) configuration (OC–O–H dihedral angle equal to 180°). The presence in the matrices of two additional conformers, where the carboxylic moiety assumes the most commonly found cis (C) conformation and the N–C–CO axis adopts the syn arrangement (the two conformers differ only in the positions of the methyl groups), could also be established. Observation of these conformers is in consonance with the theoretical predictions, which indicate that the observed conformers should differ in energy by less than 7 kJ mol−1. Full assignment of the observed infrared spectra of both DMG and its -OD isotopomer in Ar and Xe matrices was carried out on the basis of comparison with the theoretically predicted spectra and temperature variation experiments.por
dc.language.isoengpor
dc.publisherRoyal Society of Chemistrypor
dc.rightsopenAccesspor
dc.titleMatrix-isolation FT-IR spectra and molecular orbital calculations on neutral N,N-dimethylglycinepor
dc.typearticlepor
degois.publication.firstPage41por
degois.publication.lastPage51por
degois.publication.titlePhys. Chem. Chem. Physpor
dc.peerreviewedYespor
dc.identifier.doi10.1039/B207320J-
degois.publication.volume5por
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.languageiso639-1en-
item.grantfulltextopen-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.deptFaculdade de Ciências e Tecnologia, Universidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.parentdeptUniversidade de Coimbra-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.researchunitCoimbra Chemistry Center-
crisitem.author.orcid0000-0001-5983-7743-
crisitem.author.orcid0000-0002-8264-6854-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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