Issue 39, 2016

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−1 with 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.

Graphical abstract: Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach

Supplementary files

Article information

Article type
Communication
Submitted
22 júl. 2016
Accepted
08 sep. 2016
First published
08 sep. 2016

Phys. Chem. Chem. Phys., 2016,18, 27185-27189

Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach

L. Pedraza-González, J. Romero, J. Alí-Torres and A. Reyes, Phys. Chem. Chem. Phys., 2016, 18, 27185 DOI: 10.1039/C6CP05128F

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements