Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/17943
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dc.contributor.authorJarmelo, S.-
dc.contributor.authorReva, I.-
dc.contributor.authorRozenberg, M.-
dc.contributor.authorSilva, M. Ramos-
dc.contributor.authorBeja, A. M. Matos-
dc.contributor.authorFausto, R.-
dc.date.accessioned2011-12-16T12:42:09Z-
dc.date.available2011-12-16T12:42:09Z-
dc.date.issued2008-06-
dc.identifier.urihttp://hdl.handle.net/10316/17943-
dc.description.abstractThe structure of dl-serine·HCl was studied by three complementary techniques. Experimental Fourier transform infrared (FT-IR) spectra of pure NH/OH polycrystalline dl-serine·HCl [HO−CH2−CH(NH3+)−COOH·Cl−] and the respective deuterated derivatives [ND/ODAlcohol/Acid (<10% and ca. 60% D)] were recorded in the region 4000−400 cm−1 in the temperature range 300−10 K and interpreted. The assignments were confirmed by comparison with the vibrational spectra of crystalline dl- and l-serine zwitterions [HO−CH2−CH(NH3+)−COO−]. Further insight into the structure of the title compound was provided by theoretical DFT(B3LYP)/6-311++G(d,p) calculations of the infrared spectra and energies of 13 different conformers. Potential energy distributions resulting from normal coordinate analysis were calculated for the most stable conformer (I) in its hydrogenated and deuterated modification. Frequencies of several vibrational modes were used in the estimation of enthalpies of individual H-bonds present in the crystal, using empirical correlations between enthalpy and the frequency shift that occurs as a result of the establishment of the H-bonds. X-ray crystallography data for dl-serine·HCl were recorded for the first time and, together with the experimental vibrational spectra and the theoretical calculations, allowed a detailed characterization of its molecular structure.por
dc.language.isoengpor
dc.publisherAmerican Chemical Societypor
dc.rightsopenAccesspor
dc.titleCrystal and Molecular Structure of dl-Serine Hydrochloride Studied by X-Ray Diffraction, Low-Temperature Fourier Transform Infrared Spectroscopy and DFT(B3LYP) Calculationspor
dc.typearticlepor
degois.publication.firstPage8032por
degois.publication.lastPage8041por
degois.publication.titleJ. Phys. Chem. B,por
dc.peerreviewedYespor
dc.identifier.doi10.1021/jp7115609-
degois.publication.volume112por
uc.controloAutoridadeSim-
item.fulltextCom Texto completo-
item.grantfulltextopen-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0001-5771-458X-
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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