title: Charge-displacement analysis as a tool to study chalcogen bonded adducts and predict their association constants in solution.
abstract: The secondary interaction between a polarized chalcogen atom and different Lewis bases, either anionic or neutral, has been studied by charge displacement analysis. Using charge displacement analysis, the charge rearrangement in the adduct upon the formation of the interaction has been quantified and described in great detail. By comparing the theoretical results with the experimental association constants, two linear correlations can be found for anionic and neutral bases. Such correlations can be used to reliably predict the association constants of adducts for which experimental data are not available yet.
authors.affiliation: Departamento de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC, Brazil. g.ciancaleoni@ufsc.br.
authors.forename: Gianluca
authors.initials: G
authors.lastname: Ciancaleoni
authors.affiliation: Dipartimento di Scienze Farmaceutiche, Università di Perugia, Via del Liceo 1, 06134, Perugia, Italy.
authors.forename: Claudio
authors.initials: C
authors.lastname: Santi
authors.affiliation: Departamento de Física, Universidade Estadual de Feira de Santana, 44036-900 Feira de Santana, BA, Brazil.
authors.forename: Mirco
authors.initials: M
authors.lastname: Ragni
authors.affiliation: Departamento de Química, Universidade Federal de Santa Catarina, 88040-900 Florianópolis, SC, Brazil. g.ciancaleoni@ufsc.br.
authors.forename: Antonio Luiz
authors.initials: AL
authors.lastname: Braga