Summary
The interaction between molecular orbital theory and materials science has yielded fruitful insights into the fundamental properties of many substances. The application of these calculations to the chemical constituents of wood may provide an understanding of macroscopic properties by their examination at the molecular and atomic level. The semi-empirical, self-consistent fields method of modified neglect of diatomic overlap (MNDO) was used to study the dehydrogenation of coniferyl alcohol and the electronic structure of the reactive free radicals which form the lignin polymer.
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Elder, T.J., Worley, S.D. The application of molecular orbital calculations to wood chemistry. Wood Sci. Technol. 18, 307–315 (1984). https://doi.org/10.1007/BF00353367
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DOI: https://doi.org/10.1007/BF00353367