Prediction of proton affinities of organic molecules using the any-particle molecular-orbital second-order proton propagator approach
Author:
Affiliation:
1. Department of Chemistry
2. Universidad Nacional de Colombia
3. Bogotá
4. Colombia
Abstract
We assess the performance of the recently developed any-particle molecular-orbital second-order proton propagator. Our results show that this method provides quantitative predictions of gas phase proton affinities for a wide range of organic molecules.
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2016/CP/C6CP05128F
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