Search Results - "López‐González, Juan Jesús"

Chiral Recognition of Amino Acid Enantiomers by a Crown Ether: Chiroptical IR-VCD Response and Computational Study by Avilés-Moreno, Juan Ramón, Quesada-Moreno, María Mar, López-González, Juan Jesús, Martínez-Haya, Bruno

“…We report on a combined experimental and computational study of the chiral recognition of the amino acid serine in protonated form (l/d-SerH+), by the crown…”
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Conformational Preference and Chiroptical Response of Carbohydrates d‑Ribose and 2‑Deoxy‑d‑ribose in Aqueous and Solid Phases by Quesada-Moreno, María Mar, Azofra, Luis Miguel, Avilés-Moreno, Juan Ramón, Alkorta, Ibon, Elguero, José, López-González, Juan Jesús

“…This work targets the structural preferences of d-ribose and 2-deoxy-d-ribose in water solution and solid phase. A theoretical DFT (B3LYP and M06-2X) and MP2…”
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Hyperconjugative and Electrostatic Interactions as Anomeric Triggers in Archetypical 1,4-Dioxane Derivatives by Ortega, Pilar Gema Rodríguez, Montejo, Manuel, López González, Juan Jesús

“…The anomeric effect accounts for the greater thermodynamic stability of axially arranged six‐membered heterocycles holding an electronegative substituent at…”
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Study of the Photoinduced Supramolecular Chirality in Columnar Liquid Crystals by Infrared and VCD Spectroscopies by Avilés Moreno, Juan Ramón, López González, Juan Jesús, Partal Ureña, Francisco, Vera, Francisco, Ros, M. Blanca, Sierra, Teresa

“…IR and VCD spectroscopies are employed to clarify the molecular origins of supramolecular chirality in azobenzene-containing columnar liquid crystals. The…”
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Theoretical study of the mechanisms of the hydrolysis and condensation reactions of silicon and titanium alkoxides: similarities and differences by Ignatyev, Igor S, Montejo, Manuel, López González, Juan Jesús

“…Stationary states for hydrolysis reactions in M(OCH(3))(4) + nH(2)O (M = Si, Ti; n = 1-3) systems are optimized at the B3LYP and MP2 levels with the Wachters…”
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Conformational aspects of polymorphs and phases of 2-propyl-1H-benzimidazole by Zuniga, Fco. Javier, Cruz-Cabeza, Aurora J, Aretxabaleta, Xabier M, Pinta, Noelia de la, Breczewski, Tomasz, Quesada-Moreno, Maria Mar, Aviles-Moreno, Juan Ramon, Lopez-Gonzalez, Juan Jesus, Claramunt, Rosa M, Elguero, Jose

“…This paper reports on the polymorphism of 2-propyl-1H-benzimidazole (2PrBzIm) induced by temperature change. Upon heating, an irreversible reconstructive-type…”
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Conformational Flexibility in Terpenes: Vibrational Circular Dichroism (VCD), Infrared and Raman Study of S-(−)-Perillaldehyde by Partal Ureña, Francisco, Avilés Moreno, Juan Ramón, López González, Juan Jesús

“…S-(−)-Perillaldehyde (4-isopropenylcyclohex-1-ene-1-carbaldehyde) is a secondary metabolite and an atmospheric pollutant obtained from the oxidation of other…”
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Structure and Vibrational Spectra of Ti(IV) Hydroxides and Their Clusters with Expanded Titanium Coordination. DFT Study by Ignatyev, Igor S, Montejo, Manuel, López González, Juan Jesús

“…Equilibrium structures of H4- n Ti(OH) n (n = 2−4) molecules and the Ti(OH)4 dimer and trimers were optimized at the B3LYP level of theory. Theoretical…”
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Conformational landscape of small organosilicon compounds from the combined use of gas electron diffraction, IR and Raman spectroscopies and quantum chemical calculations: diethyldichlorosilane by Montejo, Manuel, Wann, Derek A., Rodríguez Ortega, Pilar G., Robertson, Heather E., Márquez, Fernando, Rankin, David W. H., López González, Juan Jesús

“…A conformational study of diethyldichlorosilane and the elucidation of the gas‐phase molecular structures of its four conformers have been performed using the…”
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Solvent Effects on the Monomer/Hydrogen-Bonded Dimer Equilibrium in Carboxylic Acids: (+)-(S)-Ketopinic Acid as a Case Study by RodriguezOrtega, Pilar Gema, MontejoGamez, Manuel, MarquezLopez, Fernando, LopezGonzalez, Juan Jesús

“…The hydrogen‐bond‐assisted self‐association process of a chiral semirigid carboxylic acid, namely, (+)‐(S)‐ketopinic acid, has been studied. The…”
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Conformational landscape of l-threonine in neutral, acid and basic solutions from vibrational circular dichroism spectroscopy and quantum chemical calculations by Quesada-Moreno, María Mar, Márquez-García, Ana África, Avilés-Moreno, Juan Ramón, López-González, Juan Jesús

“…Conformational stability and chiroptical properties of l-Threo at different pH. The biological relevance of amino acids is well known. They can be used as…”
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Effect of substituents and hydrogen bonding on barrier heights in dehydration reactions of carbon and silicon geminal diols by Ignatyev, Igor, Montejo, Manuel, Ortega, Pilar Gema Rodríguez, González, Juan Jesús López

“…Activation barrier heights for the dehydration reaction of geminal carbinols and silanediols R'R″X(OH)(2) (X = C, Si) were estimated at the B3LYP and MP2…”
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l-Serine in aqueous solutions at different pH: Conformational preferences and vibrational spectra of cationic, anionic and zwitterionic species by Quesada-Moreno, M. Mar, Avilés-Moreno, Juan Ramón, Márquez-García, Ana África, Partal-Ureña, Francisco, López González, Juan Jesús

“…[Display omitted] •The understanding of conformations of l-Serine at different pH conditions.•The Mid-IR, FarIR and Raman spectra are presented.•We perform DFT…”
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Conformational preference of short aromatic amino acids from the FT-IR, FT-Raman and Far-IR spectroscopies, and quantum chemical calculations: l-phenylalanine and l-tyrosine by Moreno, Juan Ramón Avilés, Moreno, Mª del Mar Quesada, Ureña, Francisco Partal, González, Juan Jesús López

“…Conformational preference of l-Phe and l-Tyr and detail of the Far-IR spectrum of l-Tyr. From the analysis of the vibrational Mid-IR, Raman and Far-IR spectra…”
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Conformational study of ( R)-(+)-limonene in the liquid phase using vibrational spectroscopy (IR, Raman, and VCD) and DFT calculations by Partal Ureña, Francisco, Moreno, Juan Ramón Avilés, López González, Juan Jesús

“…A conformational study in the liquid phase of the terpene ( R)-(+)-limonene has been carried out, revealing the presence of three conformers. For this task,…”
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Conformational landscape and hydrogen bonding in (S)-(−)-perillyc acid: experimental VCD, IR, Raman, and theoretical DFT studies by Moreno, Juan Ramón Avilés, Ureña, Francisco Partal, González, Juan Jesús López

“…H-bonded dimer of the (S)-(−)-perillyc acid, NBO interactions, and details of the IR–VCD spectra. (S)-(−)-Perillyc acid (4-isopropenylcyclohexene-1-carboxylic…”
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Conformational preference of a chiral terpene: vibrational circular dichroism (VCD), infrared and Raman study of S-(-)-limonene oxide by Moreno, Juan Ramón Avilés, Ureña, Francisco Partal, González, Juan Jesús López

“…S-(-)-Limonene oxide (4-isopropenyl-1-methyl-7-oxabicyclo[4.1.0]heptane) is a secondary metabolite and an atmospheric pollutant product of oxidation of other…”
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Vibrational Circular Dichroism and Theoretical Study of the Conformational Equilibrium in (−)-S-Nicotine by Ortega, Pilar Gema Rodríguez, Montejo, Manuel, González, Juan Jesus López

“…We report an extensive study of the molecular and electronic structure of (−)‐S‐nicotine, to deduce the phenomenon that controls its conformational equilibrium…”
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Conformational landscape in chiral terpenes from vibrational spectroscopy and quantum chemical calculations: S-(+)-carvone by Moreno, Juan Ramon Aviles, Urena, Francisco Partal, Gonzalez, Juan Jesus Lopez

“…S-(+)-carvone (5-isopropenyl-2-methylcyclohex-2-en-1-one) is the primary component in the oil of caraway. Different experimental and theoretical works reveal…”
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Conformational landscape of a chiral crown ether: a vibrational circular dichroism spectroscopy and computational study by Moreno, Juan Ramón Avilés, Ureña, Francisco Partal, González, Juan Jesús López, Gámez, Francisco, Martínez-Haya, Bruno

“…Lowest energy conformer of the (all-S)-18c6H4 and details of the IR–VCD spectra. Herein we report a study of the most stable conformers of the chiral crown…”
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