0000000000267654

AUTHOR

Rui Fausto

0000-0002-8264-6854

showing 3 related works from this author

Internal Rotation in Propionic Acid:  Near-Infrared-Induced Isomerization in Solid Argon

2005

The conformational system of propionic acid (CH3CH2COOH) is studied in solid argon. It is predicted by the ab initio calculations that this molecule has four stable conformers. These four structures are denoted Tt, Tg+/-, Ct, and Cg+/-, and they differ by the arrangement around the C-O and Calpha-C bonds. The ground-state Tt conformer is the only form present at 8 K after deposition of an argon matrix containing propionic acid. For the CH3CH2COOH and CH3CH2COOD isotopologues, narrow-band excitation of the first hydroxyl stretching overtone of the conformational ground state promotes the Calpha-C and C-O internal rotations producing the Tg+/- and Ct conformers, respectively. A subsequent vib…

Quantitative Biology::BiomoleculesArgon010304 chemical physicsOvertonechemistry.chemical_element010402 general chemistryPhotochemistry01 natural sciences0104 chemical sciences3. Good healthCrystallographychemistryAb initio quantum chemistry methods0103 physical sciencesMoleculeIsotopologuePhysics::Chemical PhysicsPhysical and Theoretical ChemistryGround stateConformational isomerismIsomerizationThe Journal of Physical Chemistry A
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Conformational-Dependent Photodissociation of Glycolic Acid in an Argon Matrix

2023

Ultraviolet-induced photodissociation and photo-isomerization of the three most stable conformers (SSC, GAC, and AAT) of glycolic acid are investigated in a low-temperature solid argon matrix using FTIR spectroscopy and employing laser radiation with wavelengths of 212 nm, 226 nm, and 230 nm. The present work broadens the wavelength range of photochemical studies of glycolic acid, thus extending the understanding of the overall photochemistry of the compound. The proposed kinetic model for the photodissociation of glycolic acid proceeds from the lowest energy conformer (SSC). The model suggests that ultraviolet light induces isomerization only between the SSC and GAC conformers and between …

photochemistrymatrix isolationGeneral Medicinedissociationreaktiomekanismithydroxy acidglycolic acidisomerizationvibrational spectroscopychemical kineticshajoaminen (kemia)reaction mechanismvalokemiaglycolic acid; hydroxy acid; dissociation; isomerization; chemical kinetics; reaction mechanism; matrix isolation; vibrational spectroscopy; photochemistryPhotochem
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Rotational Isomerism in Acetic Acid: The First Experimental Observation of the High-Energy Conformer

2003

The high-energy conformer of acetic acid (cis-AA) is produced in an Ar matrix by vibrational excitation of the OH stretching overtone of the ground conformational state (trans-AA). IR-absorption spectroscopy provides a clear identification of the reaction product. cis-AA converts back to trans-AA in a time scale of minutes at 8 K by tunneling. http://dx.doi.org/10.1021/ja038341a

StereochemistryOvertoneMolecular ConformationInfrared spectroscopy010402 general chemistry01 natural sciencesBiochemistryCatalysisAcetic acidchemistry.chemical_compoundColloid and Surface ChemistryIsomerismAb initio quantum chemistry methods0103 physical sciencesSpectroscopy Fourier Transform InfraredSpectroscopyConformational isomerismAcetic Acid010304 chemical physicsChemistryMatrix isolationGeneral Chemistry3. Good health0104 chemical sciencesKineticsModels ChemicalPhysical chemistryExcitation
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