MO investigations on lignin model compounds: IX. A PCILO study of the hydrogen bond O-H…O and O-H…N type formed by phenol with some proton acceptors
✍ Scribed by Milan Remko
- Publisher
- Elsevier Science
- Year
- 1979
- Weight
- 377 KB
- Volume
- 14
- Category
- Article
- ISSN
- 0378-4487
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✦ Synopsis
A systematic PCILO study has been carried out on the intermolecular hydrogen bond formed by phenol with proton acceptors such as acetone, ether, p-benzoquinone, N,N-dimethylfonnamide, trimethylamine, pyridine, acetonitrile and acrylonitrile. The complexes studied form hydrogen bonds with energy intervals of 20 -45 kJ mol-' at distances R 0 Y = 0.265 -0.300 run 1.. (Y=N,O). For the system phenol-pyridine both the 1:l complex PhPy and the 2:l complex Ph2Py were also studied. The calculated hydrogen bond energies are compared and discussed with experimental data from the literature. The calculated hydrogen bond and O-H stretching force constants are in range expected.