title: Theoretical investigation of the selectivity in intramolecular cyclizations of some 2'-aminochalcones to dihydroquinolin-8-ones and indolin-3-ones.
abstract: The selectivity of the intramolecular cyclizations of a series of 2'-aminochalcones was investigated with an approach that combines spin-polarized conceptual density functional theory and energy calculations. To that aim, condensed-to-atoms electrophilic Fukui functions, f NN (+) (r), were utilized as descriptors of the proclivity for nucleophilic attack of the NH2 group on the unsaturated α and β carbons. The results of our model are in excellent agreement with the experimental available evidence permitting us in all cases to predict when the cyclization processes led to the formation of 5-exo and 6-endo products.
authors.affiliation: Departamento de Quimica, Facultad de Ciencias, Universidad Nacional de Colombia, Av. Cra. 30 No. 45-03, Bogota, Colombia. areyesv@unal.edu.co
authors.forename: Andres
authors.initials: A
authors.lastname: Reyes
authors.forename: Paola Andrea
authors.initials: PA
authors.lastname: Cuervo
authors.forename: Fabian
authors.initials: F
authors.lastname: Orozco
authors.forename: Rodrigo
authors.initials: R
authors.lastname: Abonia
authors.forename: Mario
authors.initials: M
authors.lastname: Duque-Noreña
authors.forename: Patricia
authors.initials: P
authors.lastname: Pérez
authors.forename: Eduardo
authors.initials: E
authors.lastname: Chamorro