Proton Affinity of Five-Membered Heterocyclic Amines: Assessment of Computational Procedures

Abstract

Ab initio quantum chemical calculations, G3B3, second-order Møller– Plesset (MP2), and the hybrid density functional method B3LYP were employed to compute the proton affinities of 24 heterocyclic amines. A range of basis sets are employed, starting from doublepolarization quality to triplequality basis set with augmented diffuse and polarization function… (More)

Topics

4 Figures and Tables

Cite this paper

@inproceedings{Srinivasa2006ProtonAO, title={Proton Affinity of Five-Membered Heterocyclic Amines: Assessment of Computational Procedures}, author={Jayasudha Srinivasa and Narahari G Sastry}, year={2006} }