Benchmark ab initio proton affinity of glycine

Benchmark ab initio proton affinity of glycine

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 gl...

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Veröffentlicht in:Physical chemistry chemical physics : PCCP 2021-04, Vol.23 (16), p.9663-9671
Hauptverfasser: Nacsa, András B, Czakó, Gábor
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Affinity
Benchmarks
Carbonyls
Glycine
Protonation
Protons
Relativistic effects
Zero point energy
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Czakó, Gábor
description 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.
doi_str_mv 10.1039/d1cp00376c
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subjects Affinity
Benchmarks
Carbonyls
Glycine
Protonation
Protons
Relativistic effects
Zero point energy
title Benchmark ab initio proton affinity of glycine
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