Repozytorium
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Inne
Tautomers of gas-phase erythrose and their interconversion reactions: insights from high-level ab initio study.
Autorzy
Rok wydania
2015
Czasopismo
Journal of Physical Chemistry A
Numer woluminu
119
Strony
10946-10958
DOI
10.1021/acs.jpca.5b07720
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
d-Erythrose is a C4monosaccharide with a biological and potential astrobiological relevance. We have investigated low-energy structures ofd-erythrose and their interconversion in the gas phase with the highest-level calculations up-to-date. We have identified a number of structurally distinct furanose and open-chain isomers and predicted α ↔ α and β ↔ β furanose interconversion pathways involving the O-H rotamers. We have estimated relative Gibbs free energies of the erythrose species based on the CCSD(T)/aug-cc-pVTZ electronic energies and MP2/aug-cc-pVTZ vibrational frequencies. By using natural bond orbital theory we have also quantified a stabilization of erythrose conformers and interconversion transition states by intramolecular H-bonds.
Adres publiczny
http://dx.doi.org/10.1021/acs.jpca.5b07720