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A computational study of the reaction mechanism involved in the fast cleavage of an unconstrained amide bond assisted by an amine intramolecular nucleophilic attack
ArticleAbstract: In the present work, the fast amide bond cleavage of [3-((1R,5S,7s)-3-azabicyclo[3.3.1]nonane-7-carbPalabras claves:amide bond cleavage, Density functional calculations, intramolecular catalysis, reaction mechanism, unconstrained amidesAutores:Fernando Javier Torres, Jose R. Mora, Luis Rincon, Sebastian Cuesta, Vladimir RodríguezFuentes:googlescopusTheoretical description of R–X· · · NH<inf>3</inf> halogen bond complexes: Effect of the R group on the complex stability and sigma-hole electron depletion
ArticleAbstract: In the present work, a number of R–X· · · NH3 (X = Cl, Br, and I) halogen bonded systems were theorePalabras claves:Conditional pair density, Fermi-hole, Halogen bond, Kullback–Leibler divergence, Sigma-holeAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Juan Zurita, Luis Rincon, Vladimir RodríguezFuentes:scopusTheoretical study of the mechanism of 2,5-diketopiperazine formation during pyrolysis of proline
ArticleAbstract: In biomass pyrolysis reactions, the wide range of products obtained (some of them environmentally haPalabras claves:proline, pyrolysis, Reaction force, transition state, 2,5-diketopiperazineAutores:Cristian Cervantes, Jose R. Mora, Luis Rincon, Vladimir RodríguezFuentes:googlescopus