Browsing by Author "Fausto, Rui"
Now showing items 1-19 of 19
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5-Methylhydantoin: from isolated molecules in a low-temperature argon matrix to solid state polymorphs characterization
(Amer Chemical Soc, 1155 16th St, Nw, Washington, Dc 20036 USA, 2017-07-20)The molecular structure, vibrational spectra and photochemistry of 5-methylhydantoin (C4H6N2O2; 5-MH) were studied by matrix isolation infrared spectroscopy and theoretical calculations at the DFT(B3LYP)/6-311++G(d,p) ... -
Conformational Analysis and Photochemistry of 2-Chloro-6-fluorobenzoic Acid Monomers in Solid Xenon
(2019-11)In this study, the conformational space of 2-chloro-6-fluorobenzoic acid (CFBA) has been investigated theoretically using density functional theory, with the B3LYP functional and the 6-311++G(d,p) basis set, and experimentally ... -
FTIR investigation of the O H Xe interaction in simple carboxylic acids in solid xenon
(2012-01)The O–H stretching region of the infrared spectra of a series of carboxylic acids in Xe matrices was investigated as a function of temperature. Upon increasing the temperature, the νO–H band site-components undergo reversible ... -
FTIR Investigation Of The O-H Center Dot Center Dot Center Dot Xe Interaction In Simple Carboxylic Acids In Solid Xenon
(Amer Inst Physics, Circulation & Fulfillment Div, 2 Huntington Quadrangle, Ste 1 N O 1, Melville, Ny 11747-4501 USA, 2012-08-14)The O-H stretching region of the infrared spectra of a series of carboxylic acids in Xe matrices was investigated as a function of temperature. Upon increasing the temperature, the vO-H band site-components undergo reversible ... -
Hydantoins and mercaptoimidazoles: Vibrational spectroscopy as a probe of structure and reactivity in different environments, from the isolated molecule to polymorphs
(2019)In this chapter, we highlight the power of vibrational spectroscopy as central technique to investigate the structure and reactivity of two relevant families of nitrogen-containing heterocyclic molecules: hydantoins and ... -
Matrix Isolation Infrared Spectra and Photochemistry of Hydantoin
(Amer Inst Physics, 2 Huntington Quadrangle, Ste 1No1, Melville, Ny 11747-4501 USA, 2013-01-31)Hydantoin (C3H4N2O2, 2,4-imidazolidinedione) was isolated in argon matrix at 10 K and its infrared spectrum and unimolecular photochemistry were investigated. The molecular structure of the compound was studied both at the ... -
Molecular Spectroscopy and Molecular Structure - A Collection of Contributions Presented at the 34th European Congress on Molecular Spectroscopy (EUCMOS 2018)
(Elsevier Science BV, PO Box 211, 1000 AE Amsterdam, Netherlands, 2019-11-05) -
Molecular spectroscopy and molecular structure - Selected communications presented at the 1st International Turkish Congress on Molecular Spectroscopy (TURCMOS 2013) Preface
(Pergamon-Elsevier Science Ltd, The Boulevard, Langford Lane, Kidlington, Oxford Ox5 1Gb, England, 2016-01-05) -
Molecular Structure, Infrared Spectra, Photochemistry, and Thermal Properties of 1-Methylhydantoin
(Amer Chemical Soc, 1155 16Th St, Nw, Washington, Dc 20036 Usa, 2014-08-07)The structural, vibrational, and photochemical study of 1-methylhydantoin (1-MM, C4H6N2O2) was undertaken by matrix isolation infrared spectroscopy (in argon matrix; 10 K), complemented by quantum chemical calculations ... -
Near-infrared in situ generation of the higher-energy trans conformer of tribromoacetic acid: Observation of a large-scale matrix-site changing mediated by conformational conversion
(Amer Inst Physics, 1305 Walt Whitman Rd, Ste 300, Melville, Ny 11747-4501 USA, 2018-01-28)The first observation of the higher-energy conformer of tribromoacetic acid (trans-TBAA) is reported. The conformer was produced in cryogenic matrices (Ar, Kr, and N-2) by in situ selective narrowband near-infrared excitation ... -
Structural and spectroscopic characterization of the second polymorph of 1-methylhydantoin
(Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2017-11-15)In a previous study [Nogueira, B.A.; Ildiz, G.O.; Canotilho, J.; Eusebio, M. E. S.; Fausto, R. J. Phys. Chem. A, 2014, 118, 5994-6008], two different polymorphs of 1-methylhydantoin (1-MH, C4H6N2O2) were identified using ... -
Structural transformations of 3-fluoro and 3-fluoro-4-methoxy benzaldehydes under cryogenic conditions: A computational and low temperature infrared spectroscopy investigation
(Elsevier Science Bv, Po Box 211, 1000 AE Amsterdam, Netherlands, 2018-05-31)Structural transformations of 3-fluorobenzaldehyde (C7H5FO, 3FBA) and 3-fluoro-4-methoxybenzaldehyde (C8H7FO2, 3F4MBA), taking place in different solid phase environments and at low temperature, were investigated by infrared ... -
Structure, spectroscopic properties and catalytic activity for epoxide ring-opening of nickel methylxanthate
(Elsevier, 2018-09)The structure and spectroscopic properties of nickel methylxanthate, Ni(S2COCH3)2, as isolated molecule and in crystalline phase, were investigated both experimentally and theoretically. Experimentally, single crystal X-ray ... -
Thiabendazole and Thiabendazole-Formic Acid Solvate: A Computational, Crystallographic, Spectroscopic and Thermal Study
(2020-07)Thiabendazole (TBZ) is a substance which has been receiving multiple important applications in several domains, from medicine and pharmaceutical sciences, to agriculture and food industry. Here, a comprehensive multi-technique ... -
UV-lnduced Transformations of 3-Chloro-4-methoxy-benzaldehyde in Low-Temperature Matrices
(2019-09)Halogen- and methoxy-substituted benzaldehydes are relevant compounds in various fields, from fragrance industry to agrochemicals or drugs manufacturing [1,2], In the present study, 3-chloro-4-methoxy-benzaldehyde (3CMBA; ... -
Vibrational Spectroscopy as a Tool to Diagnose Psychiatric and Neurodevelopmental Disorders, Through Chemometrics Analysis of Spectral Data of Blood Plasma Samples
(2019-11)It is well known that neurodegenerative illnesses like Alzheimer’s, which are associated with loss of cognitive functions, have been amplifying their impact on society with the increase of the lifetime expectation achieved ...
