Mostrando 3 resultados de: 3
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:googlescopusA valence bond perspective of the reaction force formalism
ArticleAbstract: The reaction force formalism represents a convenient approach to analyze the course of a reaction stPalabras claves:Reaction force, S 2 mechanism N, Valence bond correlation diagrams, Valence bond resonance energyAutores:César H. Zambrano, Fernando Javier Torres, Jose R. Mora, Luis Rincon, 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:scopus