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Title: Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran

Abstract

The biopolymer lignin is a potential source of valuable chemicals. The β-5 linkage comprises ~10% of the linkages in lignin. Density Functional Theory (DFT) was used to calculate the C α–O and C α "-" C β bond dissociation enthalpies (BDEs) for β-5 models with varied substituents, which are important for understanding initial lignin decomposition. The Cα-O (C α "-" C β) BDEs were in the range of 40-44 (57-62) kcal/mol. The products resulting from either homolysis are bi-radicals with multi-determinant character in the singlet electronic state. Multiconfiguration self-consistent field (MCSCF) theory results were used to verify that unrestricted DFT and broken-symmetry DFT were sufficient to study these reactions.

Authors:
; ;
Publication Date:
Research Org.:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); UT-Battelle LLC/ORNL, Oak Ridge, TN (Unted States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1564822
DOE Contract Number:  
AC05-00OR22725
Resource Type:
Journal Article
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 545; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Younker, Jarod M., Beste, Ariana, and Buchanan, A. C. Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran. United States: N. p., 2012. Web. doi:10.1016/j.cplett.2012.07.017.
Younker, Jarod M., Beste, Ariana, & Buchanan, A. C. Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran. United States. doi:10.1016/j.cplett.2012.07.017.
Younker, Jarod M., Beste, Ariana, and Buchanan, A. C. Wed . "Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran". United States. doi:10.1016/j.cplett.2012.07.017.
@article{osti_1564822,
title = {Computational study of bond dissociation enthalpies for lignin model compounds: β-5 Arylcoumaran},
author = {Younker, Jarod M. and Beste, Ariana and Buchanan, A. C.},
abstractNote = {The biopolymer lignin is a potential source of valuable chemicals. The β-5 linkage comprises ~10% of the linkages in lignin. Density Functional Theory (DFT) was used to calculate the Cα–O and Cα "-" Cβ bond dissociation enthalpies (BDEs) for β-5 models with varied substituents, which are important for understanding initial lignin decomposition. The Cα-O (Cα "-" Cβ) BDEs were in the range of 40-44 (57-62) kcal/mol. The products resulting from either homolysis are bi-radicals with multi-determinant character in the singlet electronic state. Multiconfiguration self-consistent field (MCSCF) theory results were used to verify that unrestricted DFT and broken-symmetry DFT were sufficient to study these reactions.},
doi = {10.1016/j.cplett.2012.07.017},
journal = {Chemical Physics Letters},
issn = {0009-2614},
number = C,
volume = 545,
place = {United States},
year = {2012},
month = {8}
}