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Research in organophosphorous compounds, by means of matrix-isolation infrared spectroscopy, as well as using molecular probes for hydrogen bonding studies. Research in peptides and trace amines with neurological activity in gas-phase, using microwave spectroscopy combined with with laser ablation and supersonic jets. Theoretical work on molecular systems using DIY Beowulf-class computer clusters, using ORCA, GAMESS, GAUSSIAN, and NBO
An exhaustive review on the application of different metal-based nanoparticles for the upgrading of heavy oils has been performed. Particular emphasis has been put on those catalysts used for in-situ upgrading using various thermal treatment methods aiming at extracting heavy oils in a more effective manner. Different types of catalysts have been i...
The complex conformational space of the non-proteinogenic cyclic amino acid pipecolic acid has been explored in the gas phase for the first time. Solid pipecolic acid samples were vaporized by laser ablation and expanded in a supersonic jet where the rotational spectral signatures owing to nine different conformers were observed by Fourier transfor...
The bioactive amino monosaccharide D-glucosamine has been generated in gas phase via laser ablation of D-glucosamine hydrochloride. Three cyclic [small alpha]-4C1 pyranose forms have been identified using Fourier transform microwave techniques. Stereoelectronic hyperconjugative forces - essentially linked with the anomeric or gauche effect - and co...
Molecular structure of 2-[4-(4-Fluorobenzamido)phenyl]benzothiazole was identified by Fourier Transform Infrared (with KBr and ATR techniques), Far Infrared (ATR technique), Raman spectroscopies and quantum chemical calculations. MidIR and FarIR spectra were recorded at room temperature, with 4 cm-1 resolution in the 4000-400 cm-1 and 700-30 cm-1 r...
Four and six conformers of the neurotransmitters octopamine and synephrine have been identified in gas phase using a laser ablation device in combination with a molecular beam Fourier-transform microwave spectrometer operating in the 4-10 GHz frequency range. The identification of all the conformers was based on the comparison of the experimental r...
Poster presented in the 8th Chemical Physics Symposium in Luso, Portugal 2007
Conformational isomerism of trimethylphosphate (TMP) has been studied de novo. TMP monomers were isolated in low temperature xenon matrices at different substrate temperatures and characterized using FTIR spectroscopy. At the lowest temperature, three different conformers, with overall molecular symmetries C3, C1 and Cs, were shown to co-exist in t...
This project focuses on the structure, spectroscopy and structure/spectroscopy/bioactivity relationships (SSBAR) of trace amines such as octopamine, synephrine and phenylephrine, as well as some other neuroactive compounds, like pipecolic acid and phenylglycinol. The relevance of these compounds in neurosciences and neuroprocesses is well established, but as of yet, detailed molecular information on this systems is still unavailable. Trace amines role in mammals is still subjected to debate – nevertheless, since the discovery of the TAAR family of receptors that considerable progress on its physiological action has been made, leading to the correlation of these substances to psychiatric diseases such as schizophrenia, depression, attention deficit hyperactivity disorder, migraine headache, Parkinson’s disease, substance abuse, eating disorders, as well as side effects of certain drugs used to treat major depression. Besides detailed characterization of the molecular structure and spectroscopic properties of the before mentioned substances, evaluation of the structure/spectroscopy/bioactivity relationships in these systems will be investigated, using as main experimental techniques Fourier transformed microwave spectroscopy, coupled with laser-ablation techniques, supported by theoretical calculations undertaken at different levels of approximation, from quantum chemical methods to molecular modeling and SSBAR approaches.