title: Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach.
abstract: We assess the performance of the recently developed any-particle molecular-orbital second-order proton propagator (APMO/PP2) scheme [M. Díaz-Tinoco, J. Romero, J. V. Ortiz, A. Reyes and R. Flores-Moreno, J. Chem. Phys., 2013, 138, 194108] on the calculation of gas phase proton affinities (PAs) of a set of 150 organic molecules comprising several functional groups: amines, alcohols, aldehydes, amides, ketones, esters, ethers, carboxylic acids and carboxylate anions. APMO/PP2 PAs display an overall mean absolute error of 0.68 kcal mol-1with respect to experimental data. These results suggest that the APMO/PP2 method is an alternative approach for the quantitative prediction of gas phase proton affinities. One novel feature of the method is that a PA can be obtained from a single calculation of the optimized protonated molecule.
authors.affiliation: Department of Chemistry, Universidad Nacional de Colombia, Av. Cra 30 # 45-03, Bogotá, Colombia. areyesv@unal.edu.co.
authors.forename: Laura
authors.initials: L
authors.lastname: Pedraza-González
authors.affiliation: Department of Chemistry, Universidad Nacional de Colombia, Av. Cra 30 # 45-03, Bogotá, Colombia. areyesv@unal.edu.co.
authors.forename: Jonathan
authors.initials: J
authors.lastname: Romero
authors.affiliation: Department of Chemistry, Universidad Nacional de Colombia, Av. Cra 30 # 45-03, Bogotá, Colombia. areyesv@unal.edu.co.
authors.forename: Jorge
authors.initials: J
authors.lastname: Alí-Torres
authors.affiliation: Department of Chemistry, Universidad Nacional de Colombia, Av. Cra 30 # 45-03, Bogotá, Colombia. areyesv@unal.edu.co.
authors.forename: Andrés
authors.initials: A
authors.lastname: Reyes