ISSN print edition: 0366-6352 ISSN electronic edition: 1336-9075 Registr. No.: MK SR 9/7 Published monthly

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)