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- Title
The Application of Molecular Orbital Calculations to Wood Chemistry.
- Authors
Eider, T. J.; Worley, S. D.
- Abstract
The Chlorination of lignin model compounds (coniferyl alcohol and sinapyl alcohol) was examined by performance of molecular orbital Calculations. The semi-empirical, self-consistent fields method of modified neglect of diatomic overlap (MNDO) was used to calculate energetic and electronic parameters for the ground state molecules and chlorinated intermediates. It was found that Chlorination, especially within the ring, seems to be controlled by a combination of steric effects and the electron density in the highest occupied molecular orbital (HOMO).
- Publication
Holzforschung: International Journal of the Biology, Chemistry, Physics, & Technology of Wood, 1985, Vol 39, Issue 3, p173
- ISSN
0018-3830
- Publication type
Article