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LCAO MO investigations of lignin model compounds. I. CNDO/2 calculations of intramolecular hydrogen bond O-H...OCH3 in models of the guaiacol and syringyl type

M. Remko and J. Polčin

Pulp and Paper Research Institute, 890 20 Bratislava

 

Abstract: The intramolecular hydrogen bond of the О—H...OCH3 type in 2-methoxyphenol (guaiacol /) and its derivatives 2-methoxy-4-methylphenol (//), 3-methoxy-4-hydroxybenzyl alcohol (vanillyl alcohol ///), 3-methoxy-4-hydroxybenzaldehyde (vanillin IV), 3-methoxy-4-hydroxyacetophenone (acetoguaiacone V), 2,6-dimethoxy-4-methylphenol (V7)was studied by means of the semiempirical SCF CNDO/2 method. The compounds investigated form weak intramolecular hydrogen bonds with the energy of 6.3-6.5 kJ mol-1

Full paper in Portable Document Format: 302a170.pdf

 

Chemical Papers 30 (2) 170–173 (1976)

Thursday, March 28, 2024

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