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- W2017402890 abstract "Abstract The semiempirical PCILO method has been used to study stereochemistry of the intramolecular hydrogen bond O-H…O in 2-methoxyphenol (guaiacol) and 2-methoxy-6-formyl phenol (o-vanillin). According to my calculations, the hydrogen bond in guaiacol is weak and has energy of 2.7 kJ/mole and forms a planar five membered ring. The hydrogen bond formed by carbonyl oxygen of the formyl group in o-vanillin is more stable and forms a nonplanar six membered ring with an angle of rotation of the -CHO group out-of-the-plane of the benzene ring equal to 15°. The energy of this hydrogen bond is 6.07 kJ/mole." @default.
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- W2017402890 date "1979-05-01" @default.
- W2017402890 modified "2023-09-27" @default.
- W2017402890 title "MO investigations on lignin model compounds VIII. A PCILO study of intramolecular hydrogen bond in guaiacol and o-vanillin" @default.
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