Search Results - "Lopes Jesus, A. J"

Photochemical Generation and Characterization of C -Aminophenyl-Nitrilimines: Insights on Their Bond-Shift Isomers by Matrix-Isolation IR Spectroscopy and Density Functional Theory Calculations by Lopes Jesus, A J, Nunes, Cláudio M, Ferreira, Gil A, Keyvan, Kiarash, Fausto, R

“…The intriguing ability of -phenyl-nitrilimine to co-exist as allenic and propargylic bond-shift isomers motivated us to investigate how substituents in the…”
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Effects of Entangled IR Radiation and Tunneling on the Conformational Interconversion of 2‑Cyanophenol by Lopes Jesus, A. J, Nunes, Cláudio M, Reva, I, Pinto, Sandra M. V, Fausto, R

“…The conformers of 2-cyanophenol (2CP) and their interconversions were studied by infrared (IR) spectroscopy after trapping the monomers of the gaseous compound…”
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Infrared Spectra and Phototransformations of meta -Fluorophenol Isolated in Argon and Nitrogen Matrices by Lopes Jesus, A J, de Lucena Júnior, Juracy Regis, Fausto, Rui, Reva, Igor

“…Monomers of -fluorophenol ( FP) were trapped from the gas phase into cryogenic argon and nitrogen matrices. The estimated relative energies of the two…”
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Unravelling the Structure of Peroxides with Antiparasitic Activity: The Relative Impact of a Trioxolane or a Tetraoxane Pharmacophore on the Overall Molecular Structure by Amado, Patrícia S. M., Jesus, A. J. Lopes, Paixão, José A., Fausto, Rui, Cristiano, Maria L. S.

“…Plasmodium falciparum artemisinin‐resistance boosted the quest for novel plasmodial “fast killers,” uncovering antimalarial candidates OZ439 and E209, whose…”
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Charge-Assisted Intramolecular Hydrogen Bonds in Disubstituted Cyclohexane Derivatives by Jesus, A. J. Lopes, Redinha, J. S

“…In this paper, the N+–H···N, N+–H···O, and O–H···O– charge-assisted intramolecular hydrogen bonds (CAHBs) are investigated using different theoretical…”
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Conformational Space, IR-Induced, and UV-Induced Chemistry of Carvacrol Isolated in a Low-Temperature Argon Matrix by Lopes Jesus, A. J, Fausto, Rui, Reva, Igor

“…In this work, monomers of carvacrol (5-isopropyl-2-methylphenol), a natural monoterpene exhibiting wide range bioactivity, were trapped in a cryogenic argon…”
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Structure of Isolated 1,4-Butanediol: Combination of MP2 Calculations, NBO Analysis, and Matrix-Isolation Infrared Spectroscopy by Jesus, A. J. Lopes, Rosado, Mário T. S, Reva, Igor, Fausto, Rui, Eusébio, M. Ermelinda S, Redinha, J. S

“…Theoretical calculations at the MP2 level, NBO and AIM analysis, and matrix-isolation infrared spectroscopy have been used to investigate the structure of the…”
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The meta and para OH Substitution Effect on C‐Phenyl‐Nitrilimine Bond‐Shift Isomers by Ferreira, Gil A., Nunes, Cláudio M., Lopes Jesus, A. J., Fausto, Rui

“…The geometric and electronic structure of 1,3‐dipolar species, in particular of nitrile imines, can be surprisingly intricate. A particular example is the…”
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On the Carbenic Nature of Nitrile Ylides: Experimental and Computational Characterization of Hydroxy and Amino Nitrile Ylides by Nunes, Cláudio M., Lopes Jesus, A. J., Rosado, Mário T. S., Fausto, Rui

“…Nitrile ylides are 1,3‐dipolar species with structures that are commonly described by propargylic and/or allenic resonance forms. Nevertheless, certain nitrile…”
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Conformational Changes in 5‑Methoxyindole: Effects of Thermal, Vibrational, and Electronic Excitations by Lopes Jesus, A. J, Fausto, R, Reva, I

“…The molecule of 5-methoxyindole (5MOI) may adopt two conformational states, syn and anti, with respect to the relative orientation of the NH and OCH3 groups…”
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UV-Induced Photochemistry of 1,3-Benzoxazole, 2‑Isocyanophenol, and 2‑Cyanophenol Isolated in Low-Temperature Ar Matrixes by Reva, Igor, Jesus, A. J. Lopes, Nunes, Cláudio M, Roque, José P. L, Fausto, Rui

“…The monomers of 1,3-benzoxazole isolated in a cryogenic argon matrix were characterized by infrared spectroscopy. The photochemistry of matrix-isolated…”
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Conformational Isomerizations by Rotation around C–C or C–N Bonds: A Comparative Study on Matrix-Isolated Glycolamide and N‑Hydroxyurea Excited with Near-IR Laser Light by Lapinski, Leszek, Reva, Igor, Rostkowska, Hanna, Lopes Jesus, A. J, Vieira Pinto, Sandra M, Fausto, Rui, Nowak, Maciej J

“…Conformers and near-IR-induced conformational transformations were studied for monomers of glycolamide isolated in low-temperature matrixes. Two conformational…”
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A New Azide-Bridged Polymeric Manganese (III) Schiff Base Complex with an Allylamine-Derived Ligand: Structural Characterization and Activity Spectra by Talebi, Aynaz, Salehi, Mehdi, Jesus, A. J. Lopes, Kubicki, Maciej, Fausto, Rui, Golbedaghi, Reza

“…This paper reports the synthesis and structural characterization of a novel azide-bridged polymeric manganese (III) Schiff base complex, using…”
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Conformational preferences of 3,4-dihydroxyphenylacetic acid (DOPAC) by Lopes Jesus, A.J., Jarmelo, S., Fausto, R., Reva, I.

“…[Display omitted] •The conformational behavior of DOPAC (3,4-dihydroxyphenylacetic acid) is studied.•B3LYP and MP2 calculations and matrix-isolation infrared…”
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Erythritol: Crystal growth from the melt by Lopes Jesus, A.J., Nunes, Sandra C.C., Ramos Silva, M., Matos Beja, A., Redinha, J.S.

“…The structural changes occurring on erythritol as it is cooled from the melt to low temperature, and then heated up to the melting point have been investigated…”
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Conformational Study of Monomeric 2,3-Butanediols by Matrix-Isolation Infrared Spectroscopy and DFT Calculations by Lopes Jesus, A. J., Rosado, Mário T. S., Reva, Igor, Fausto, Rui, Eusébio, M. Ermelinda, Redinha, J. S.

“…The FT-IR spectra of two diastereomers of 2,3-butanediol, (R,S) and (S,S), isolated in low-temperature argon and xenon matrixes were studied, allowing the…”
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Structure of Charged Cyclohexyldiamines in Aqueous Solution: A Theoretical and Experimental Study by Lopes Jesus, A. J, S. F. Teixeira, M. Helena, Redinha, J. S

“…The structure of mono- and diprotonated cyclohexyldiamine isomers in aqueous solution is investigated theoretically by the application of the CPCM continuum…”
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Hydration of Cyclohexylamines:  CPCM Calculation of Hydration Gibbs Energy of the Conformers by Jesus, A. J. Lopes, Tomé, Luciana I. N, Eusébio, M. Ermelinda S, Rosado, Mário T. S, Redinha, J. S

“…This work presents a theoretical study on the hydration of cyclohexylamine and isomers of cyclohexyldiamine. All possible conformers were fully optimized in…”
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Glass-forming ability of butanediol isomers by Maria, Teresa M. R., Lopes Jesus, A. J., Eusébio, M. Ermelinda S.

“…In this study, the thermal behavior of butanediol isomers is investigated for temperatures ranging from 103 to 303 K using differential scanning calorimetry,…”
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Enthalpy of Sublimation in the Study of the Solid State of Organic Compounds. Application to Erythritol and Threitol by Lopes Jesus, A. J, Tomé, Luciana I. N, Eusébio, M. Ermelinda, Redinha, J. S

“…The enthalpies of sublimation of erythritol and l-threitol have been determined at 298.15 K by calorimetry. The values obtained for the two diastereomers…”
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