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...
Elmentve itt :
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| Dokumentumtípus: | Cikk |
| Megjelent: |
2021
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| Sorozat: | PHYSICAL CHEMISTRY CHEMICAL PHYSICS
23 No. 16 |
| Tárgyszavak: | |
| doi: | 10.1039/d1cp00376c |
| mtmt: | 31991485 |
| Online Access: | http://publicatio.bibl.u-szeged.hu/22657 |
| Tartalmi kivonat: | 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. |
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| Terjedelem/Fizikai jellemzők: | 9663-9671 |
| ISSN: | 1463-9076 |