Search Results - "Vallejo Narváez, Wilmer E"

Bifunctional Thioureas with α‑Trifluoromethyl or Methyl Groups: Comparison of Catalytic Performance in Michael Additions by Jiménez, Eddy I, Vallejo Narváez, Wilmer E, Román-Chavarría, Carlos A, Vazquez-Chavez, Josue, Rocha-Rinza, Tomás, Hernández-Rodríguez, Marcos

“…Thioureas are an important scaffold in organocatalysis because of their ability to form hydrogen bonds that activate substrates and fix them in a defined…”
Get full text

In silico modeling: electronic properties of phosphorene monoflakes and biflakes substituted with Al, Si, and S heteroatoms by de la Garza, Cesar Gabriel Vera, Rodriguez, Luis Daniel Solis, Fomine, Serguei, Vallejo Narváez, Wilmer E.

“…This contribution explores the systematic substitution of phosphorene monoflakes (Mfs) and biflakes (Bfs) with aluminum, silicon, and sulfur. These systems…”
Get full text

Electronic Structure and Noncovalent Interactions within Ion–Radical Complexes of N‑(2-Furylmethyl)aniline Molecular Ions by Narvaez, Wilmer EVallejo, Rocha-Rinza, Tomas

“…We investigate the electronic structure and noncovalent interactions within cation–radical complexes that are relevant in the electron impact mass spectrometry…”
Get full text

On the strength of hydrogen bonding within water clusters on the coordination limit by Castor‐Villegas, Víctor Manuel, Guevara‐Vela, José Manuel, Vallejo Narváez, Wilmer E., Martín Pendás, Ángel, Rocha‐Rinza, Tomás, Fernández‐Alarcón, Alberto

“…Hydrogen bonds (HB) are arguably the most important noncovalent interactions in chemistry. We study herein how differences in connectivity alter the strength…”
Get full text

Acidity and basicity interplay in amide and imide self-association by Vallejo Narváez, Wilmer E, Jiménez, Eddy I, Romero-Montalvo, Eduardo, Sauza-de la Vega, Arturo, Quiroz-García, Beatriz, Hernández-Rodríguez, Marcos, Rocha-Rinza, Tomás

“…Amides dimerise more strongly than imides despite their lower acidity. Such an unexpected result has been rationalised in terms of the Jorgensen Secondary…”
Get full text

Density functional theory and RRKM calculations of decompositions of the metastable E-2,4-pentadienal molecular ions by Solano Espinoza, Eduardo A, Vallejo Narváez, Wilmer E

“…The potential energy profiles for the fragmentations that lead to [C₅H₅O]⁺ and [C₄H₆]⁺ ions from the molecular ions [C₅H₆O]⁺ of E-2,4-pentadienal were obtained…”
Get full text

Density functional theory and RRKM calculations of the gas-phase unimolecular rearrangements of methylfuran and pyran ions before fragmentations by Solano Espinoza, Eduardo A, Vallejo Narváez, Wilmer E

“…The potential energy profiles for the mutual conversion of the isomeric molecular ions [C₅H₆O]⁺ of 2-methylfuran, 3-methylfuran and 4H-pyran and the…”
Get full text

Relationships between DFT/RRKM Branching Ratios of the Complementary Fragment Ions [C5H5O]+ and [M – C5H5O]+ and Relative Abundances in the EI Mass Spectrum of N‑(2-Furylmethyl)aniline by Vallejo Narváez, Wilmer E, Bacca Villota, Paula V, Solano Espinoza, Eduardo A

“…The energy-dependent branching ratios of the complementary fragment ions [C5H5O]+ and [HC6H4NH]+ ([M – C5H5O]+), originating from the N-(2-furylmethyl)aniline…”
Get full text

Lithium complexes of doped phosphorene nanoflakes with aluminum, silicon and sulfur by Vera de la Garza, Cesar Gabriel, Solís Rodríguez, Luis Daniel, Fomine, Serguei, Vallejo Narváez, Wilmer E.

“…This work is a computational study about lithium complexes of phosphorene nanoflakes doped with Al, Si and S. The results show that structural and electronic…”
Get full text

The CO2 Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective by Vallejo Narváez, Wilmer E., Garza, Cesar Gabriel Vera, Rodríguez, Luis Daniel Solís, Fomine, Serguei

“…From density functional theory calculations, we elucidated the reaction mechanism of CO2 reduction on silicene nanoflakes. According to the results, silicene…”
Get full text

Simple method to estimate relative hydrogen bond basicities of amides and imides in chloroform by Vallejo Narváez, Wilmer E., Jiménez, Eddy I., Hernández-Rodríguez, Marcos, Rocha-Rinza, Tomás

“…We report an easy method to estimate relative hydrogen bond basicities of amides and imides in chloroform via 1H NMR experiments. We established hydrogen…”
Get full text

Experimental and Computational Elucidation of the Li2MnO3‑Mediated Mechanism for CO Oxidation-Capture by Hernández-Fontes, Carlos, Vallejo Narváez, Wilmer E., Pfeiffer, Heriberto, Fomine, Serguei

“…Using a combination of thermogravimetric and sorption/desorption experiments along with theoretical calculations, this study presents a comprehensive…”
Get full text

Synthesis and characterization of organotin(IV) semiconductors and their applications in optoelectronics by Monzón-González, César R., Sánchez-Vergara, María Elena, Vallejo Narváez, Wilmer E., Rocha-Rinza, Tomás, Hernández, Marcos, Gómez, Elizabeth, Jiménez-Sandoval, Omar, Álvarez-Toledano, Cecilio

“…A new series of organotin(IV) semiconductors derived from aryl hydroxymethylidene indanones has been synthesized and characterized. The products have been…”
Get full text

Synthesis and photophysical properties of conformationally restricted difluoroboron β-diketonate complexes of 1-indanone derivatives by Monzón-González, César R., Corona-Sánchez, Ricardo, Vallejo Narváez, Wilmer E., Rocha-Rinza, Tomás, Sánchez-Vergara, María Elena, Toscano, Rubén A., Álvarez-Toledano, Cecilio

“…A series of conformationally restricted difluoroboron β-diketonate complexes (BF2bdks) was easily synthesized from (Z)-2-(1-arylhydroxyliden)-1-indanone…”
Get full text

Experimental and Computational Elucidation of the Li 2 MnO 3 -Mediated Mechanism for CO Oxidation-Capture by Hernández-Fontes, Carlos, Vallejo Narváez, Wilmer E., Pfeiffer, Heriberto, Fomine, Serguei

Get full text

The CO 2 Reduction Reaction Mechanism on Silicene Nanoflakes. A Theoretical Perspective by Vallejo Narváez, Wilmer E., de la Garza, Cesar Gabriel Vera, Rodríguez, Luis Daniel Solís, Fomine, Serguei

“…From density functional theory calculations, we elucidated the reaction mechanism of CO 2 reduction on silicene nanoflakes. According to the results, silicene…”
Get full text

Acidity and basicity interplay in amide and imide self-associationElectronic supplementary information (ESI) available: Experimental and computational details. Protocol for the recording of 1H-DOSY and 1H-NMR titrations (A1, A2, A4-A7, I1-I5 and I8). Correlations of the computed acidity and basicity with experimental data. Molecular graphs of the monomers and dimers of amides and imides computed with SMD-M06-2x/6-311++G(2d,2p) electron densities. Characterisation of selected HBs in terms of the by Vallejo Narváez, Wilmer E, Jiménez, Eddy I, Romero-Montalvo, Eduardo, Sauza-de la Vega, Arturo, Quiroz-García, Beatriz, Hernández-Rodríguez, Marcos, Rocha-Rinza, Tomás

“…Amides dimerise more strongly than imides despite their lower acidity. Such an unexpected result has been rationalised in terms of the Jorgensen Secondary…”
Get full text

Acidity and basicity interplay in amide and imide self-association† †Electronic supplementary information (ESI) available: Experimental and computational details. Protocol for the recording of 1H-DOSY and 1H-NMR titrations (A1, A2, A4–A7, I1–I5 and I8). Correlations of the computed acidity and basicity with experimental data. Molecular graphs of the monomers and dimers of amides and imides computed with SMD-M06-2x/6-311++G(2d,2p) electron densities. Characterisation of selected HBs in terms of t by Vallejo Narváez, Wilmer E., Jiménez, Eddy I., Romero-Montalvo, Eduardo, Sauza-de la Vega, Arturo, Quiroz-García, Beatriz, Hernández-Rodríguez, Marcos, Rocha-Rinza, Tomás

“…Simple acid–base properties explain the differences in amide and imide dimerisation, and represent an alternative to the secondary interactions hypothesis…”
Get full text