Issue 16, 2021

Benchmark ab initio proton affinity of glycine

Abstract

A systematic conformational search reveals three N- (amino) and eight O- (carbonyl) protonated glycine conformers with benchmark equilibrium(adiabatic) relative energies in the 0.00–7.51(0.00–7.37) and 25.91–31.61(24.45–30.28) kcal mol−1 ranges, respectively. Benchmark ab initio structures of the glycine conformers and its protonated species are obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory and the relative energy computations consider basis-set effects up to aug-cc-pVQZ with CCSD(T)-F12b, electron correlation up to CCSDT(Q), core correlation corrections, scalar relativistic effects, and zero-point energy contributions. The best predictions for Boltzmann-averaged 0(298.15) K proton affinities and [298.15 K gas-phase basicities] of glycine are 211.00(212.43)[204.75] and 186.38(187.64)[180.21] kcal mol−1 for N- and O-protonation, respectively, in excellent agreement with experiments.

Graphical abstract: Benchmark ab initio proton affinity of glycine

Article information

Article type
Paper
Submitted
26 Jan 2021
Accepted
29 Mar 2021
First published
30 Mar 2021
This article is Open Access
Creative Commons BY-NC license

Phys. Chem. Chem. Phys., 2021,23, 9663-9671

Benchmark ab initio proton affinity of glycine

A. B. Nacsa and G. Czakó, Phys. Chem. Chem. Phys., 2021, 23, 9663 DOI: 10.1039/D1CP00376C

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