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Inne
Car-Parrinello and path integral molecular dynamics study of the hydrogen bonds in 2-acetyl-1,8-dihydroxy-3,6-dimethylnaphthalene.
Autorzy
Rok wydania
2010
Czasopismo
Numer woluminu
499
Strony
56-61
DOI
10.1016/j.cplett.2010.09.045
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Theoretical studies of the structure and proton motion in the intramolecular O–H…O hydrogen bonds in 2-acetyl-1,8-dihydroxy-3,6-dimethylnapthlane were carried out at the DFT and molecular dynamics levels. Geometry optimization at the PBE1PBE/6-311++G(2d,2p) level demonstrate the existence of two tautomers on the potential energy surface. Dynamics of proton motion in intramolecular hydrogen bonds was investigated in vacuo at 100K using Car–Parrinello and path integral molecular dynamics. For the strong intramolecular hydrogen bond very large delocalization of bridging proton is noted, especially in the path integral simulation where quantum effects are taken into account. No tautomerism was found for this intramolecular hydrogen bond.
Adres publiczny
http://dx.doi.org/10.1016/j.cplett.2010.09.045
Strona internetowa wydawcy
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