How was the proton transfer process in bis-3, 6-(2- benzoxazolyl)-pyrocatechol, single or double proton transfer?
A theoretical analysis of proton transfer process for the symmetric systems with two intramolecular hydrogen bonds, bis-3,6-(2-benzoxazolyl)-pyrocatechol(BBPC) in hexane solvent, has been researched. In this study, we utilized ωB97X-D/ 6-311 + g (d,p) and B3LYP/6-31 + G(d) two procedures calculating...
| Main Authors: | , , |
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| Format: | Online |
| Language: | English |
| Published: |
Nature Publishing Group
2016
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4860645/ |