| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5385176 | Chemical Physics Letters | 2010 | 6 Pages |
Abstract
⺠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. ⺠No tautomerism was found for this intramolecular hydrogen bond. ⺠Geometry optimization at the PBE1PBE/6-311++G(2d,2p) level demonstrate the existence of two tautomers on the potential energy surface.
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Authors
Piotr Durlak, ZdzisÅaw Latajka,