| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5382802 | Chemical Physics Letters | 2012 | 7 Pages |
Abstract
⺠We report MCSCF and M06-2X carbon-oxygen and carbon-carbon BDEs for aryl- coumaran models related to common β-5 substructures in lignin. ⺠We find agreement between MCSCF and DFT BDEs for bi-radical products. ⺠Triplet BDEs are suffcient to understand trends. ⺠Substituent effects on BDEs are small, with the exception of a trans-vinyl lowering the C-O BDE.
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Authors
Jarod M. Younker, Ariana Beste, A.C. III,