Proton affinity of five-membered heterocyclic amines: assessment of computational procedures

Rao, J. Srinivasa ; Sastry, G. Narahari (2006) Proton affinity of five-membered heterocyclic amines: assessment of computational procedures International Journal of Quantum Chemistry, 106 (5). pp. 1217-1224. ISSN 0020-7608

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Official URL: http://onlinelibrary.wiley.com/doi/10.1002/qua.208...

Related URL: http://dx.doi.org/10.1002/qua.20862

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 double-ζ polarization quality to triple-ζ quality basis set with augmented diffuse and polarization function. Experimental values were used to calibrate the performance of various theoretical models. The regioselectivity for the protonation has been unambiguously established by performing B3LYP/6-31G* calculations on the possible putative sites of attack. For the given series of compounds the performance of B3LYP/6-31++G** and G3B3 levels of theory have been in excellent agreement with the experimental results with the deviations are of the order comparable with the experimental error.

Item Type:Article
Source:Copyright of this article belongs to John Wiley and Sons, Inc.
Keywords:Assessment; DFT; G3B3; Regioselectivity; Proton Affinity; Heterocyclic Amine
ID Code:107143
Deposited On:28 Jul 2017 06:14
Last Modified:28 Jul 2017 06:14

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