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Applying vibrational spectroscopy to the study of nucleobases – adenine as a ca...

Lopes, Rui P.; Valero, Rosendo; Tomkinson, John; Marques, M. P. M.; Batista de Carvalho, Luís A. E.

A full conformational study of solid-state anhydrous adenine is reported, using vibrational spectroscopy techniques coupled to DFT calculations, for the isolated molecule and the solid. In both cases, the N9Hamino tautomer was found to be the predominant species, followed by the N7H-amino form. An excellent agreement was achieved between experiment and theory, both for wavenumbers and intensities (without the n...


Drug-excipient interactions in ketoprofen: A vibrational spectroscopy study

Carvalho, L. A. E. Batista de; Marques, M. Paula M.; Tomkinson, John

Ketoprofen (3-benzoyl-alpha-methylbenzeneacetic acid) is a widely used nonsteroidal anti-inflammatory drug (NSAID), always administered in the form of drug-excipient physical mixtures (PMs). The occurrence of possible interactions between ketoprofen and two commonly used excipients - lactose (LAC) and polyvinylpyrrolidone (PVP) - was evaluated, through vibrational spectroscopy techniques [both Raman and Inelast...


Transverse Acoustic Modes of Biogenic and α,ω-Polyamines: A Study by Inelastic...

Carvalho, Luís A. E. Batista de; Marques, M. Paula M.; Tomkinson, John

A complete analysis of the transverse acoustic modes (TAMs) for the homologous series of α,ω-diamines (H2N(CH2)nNH2) (n = 2−10, n = 12) as well as for the biogenic polyamines spermidine and spermine was undertaken, by Raman and inelastic neutron scattering (INS) spectroscopies combined with density functional theory (DFT) calculations. A complete assignment of the whole set of TAMs was carried out, for both the...


Study of Biogenic and α,ω-Polyamines by Combined Inelastic Neutron Scattering a...

Marques, M. Paula M.; Carvalho, Luís A. E. Batista de; Tomkinson, John

A study of the biogenic polyamines spermidine and spermine, as well as of the diamines H2N(CH2)nNH2 (n = 2−10 and n = 12), was carried out by both inelastic neutron scattering (INS) and Raman spectroscopies, for both their undeuterated and N-deuterated forms. Ab initio density functional theory (DFT) methods were also used, to obtain the calculated vibrational spectra of those molecules. A thorough vibrational ...


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Fundação para a Ciência e a Tecnologia Universidade do Minho   Governo Português Ministério da Educação e Ciência Programa Operacional da Sociedade do Conhecimento União Europeia