The DOI matches its Crossref record; 6 of the 6 references it cites were found in a registry or an index.
Computational Study of Bond Dissociation Enthalpies for a Large Range of Native and Modified Lignins
Abstract
Lignin is a major component of plant cell walls that is typically underutilized in selective conversion strategies for renewable fuels and chemicals. The mechanisms by which thermal and catalytic treatments deconstruct lignin remain elusive, which is where quantum mechanical calculations can offer fundamental insights. Here, we compute homolytic bond dissociation enthalpies (BDEs) for four prevalent linkages in 69 lignin model compounds, including β-O-4, α-O-4, β-5, and biphenyl bonds, with a large range of natural and oxidized substituents. These calculations include ab initio benchmark values extrapolated to the complete basis set limit and full conformational searches for each compound. The results quantify both the relative BDEs among common lignin bonds and the effect of native and oxidized substituents on the functional groups in lignin. These data yield insights into thermal lignin deconstruction for a large range of prevalent linkages and aid in the identification of targets for catalytic cleavage.
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Cites
Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections
Chai, J.-D., & Head-Gordon, M. (2008) · Physical Chemistry Chemical Physics · doi:10.1039/b810189b · Cited by 14,648
Features of promising technologies for pretreatment of lignocellulosic biomass
MOSIER, N. (2005) · Bioresource Technology · doi:10.1016/j.biortech.2004.06.025 · Cited by 6,251
The Catalytic Valorization of Lignin for the Production of Renewable Chemicals
Zakzeski, J., Bruijnincx, P. C. A., Jongerius, A. L., & Weckhuysen, B. M. (2010) · Chemical Reviews · doi:10.1021/cr900354u · Cited by 4,468
Deconstruction of Lignocellulosic Biomass to Fuels and Chemicals
Chundawat, S. P. S., Beckham, G. T., Himmel, M. E., & Dale, B. E. (2011) · Annual Review of Chemical and Biomolecular Engineering · doi:10.1146/annurev-chembioeng-061010-114205 · Cited by 1,017
Self-citationTheoretical Study of the Remarkably Diverse Linkages in Lignin
Parthasarathi, R., Romero, R. A., Redondo, A., & Gnanakaran, S. (2011) · The Journal of Physical Chemistry Letters · doi:10.1021/jz201201q · Cited by 433
Beste, A., & Buchanan, A. C. (2009) · The Journal of Organic Chemistry · doi:10.1021/jo9001307 · Cited by 168
Cited by
Kawamoto, H. (2017) · Journal of Wood Science · doi:10.1007/s10086-016-1606-z · Cited by 664
Wu, X., Fan, X., Xie, S., Lin, J., Cheng, J., Zhang, Q., Chen, L., & Wang, Y. (2018) · Nature Catalysis · doi:10.1038/s41929-018-0148-8 · Cited by 649
Galkin, M. V., & Samec, J. S. M. (2016) · ChemSusChem · doi:10.1002/cssc.201600237 · Cited by 640
Prospects for microbiological solutions to environmental pollution with plastics
Krueger, M. C., Harms, H., & Schlosser, D. (2015) · Applied Microbiology and Biotechnology · doi:10.1007/s00253-015-6879-4 · Cited by 534
Lignin valorization: Status, challenges and opportunities
Sethupathy, S., Murillo Morales, G., Gao, L., Wang, H., Yang, B., Jiang, J., Sun, J., & Zhu, D. (2022) · Bioresource Technology · doi:10.1016/j.biortech.2022.126696 · Cited by 473
Metadata
- Authors
- Kim, S., Chmely, S. C., Nimlos, M. R., Bomble, Y. J., Foust, T. D., Paton, R. S., & Beckham, G. T.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2011-10-27
- Volume
- 2
- Issue
- 22
- Pages
- 2846-2852
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2335774309
- Cited by
- 430
- References
- 6
- FWCI
- 5.83
- Type
- journal article
- Language
- en
- Open access
- closed
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