Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers

Ariana Beste; A. C. Buchanan

doi:10.1021/jo9001307

Computational Study of Bond Dissociation Enthalpies for Lignin Model Compounds. Substituent Effects in Phenethyl Phenyl Ethers

The Journal of Organic Chemistry ◽

10.1021/jo9001307 ◽

2009 ◽

Vol 74 (7) ◽

pp. 2837-2841 ◽

Cited By ~ 104

Author(s):

Ariana Beste ◽

A. C. Buchanan

Keyword(s):

Computational Study ◽

Substituent Effects ◽

Model Compounds ◽

Lignin Model Compounds ◽

Bond Dissociation ◽

Lignin Model ◽

Phenyl Ethers

Download Full-text

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

Chemical Physics Letters ◽

10.1016/j.cplett.2012.07.017 ◽

2012 ◽

Vol 545 ◽

pp. 100-106 ◽

Cited By ~ 50

Author(s):

Jarod M. Younker ◽

Ariana Beste ◽

A.C. Buchanan

Keyword(s):

Computational Study ◽

Model Compounds ◽

Lignin Model Compounds ◽

Bond Dissociation ◽

Lignin Model

Download Full-text

Computational Study of Bond Dissociation Enthalpies for Substituted β-O-4 Lignin Model Compounds

ChemPhysChem ◽

10.1002/cphc.201100477 ◽

2011 ◽

Vol 12 (18) ◽

pp. 3556-3565 ◽

Cited By ~ 67

Author(s):

Jarod M. Younker ◽

Ariana Beste ◽

A. C. Buchanan

Keyword(s):

Computational Study ◽

Model Compounds ◽

Lignin Model Compounds ◽

Bond Dissociation ◽

Lignin Model

Download Full-text

Substituent Effects on13C Chemical Shifts of Aromatic Carbons in β-O-4 and β-5 type Lignin Model Compounds

Journal of Wood Chemistry and Technology ◽

10.1080/02773818708085285 ◽

1987 ◽

Vol 7 (4) ◽

pp. 555-581 ◽

Cited By ~ 20

Author(s):

H. Y. Hassi ◽

M. Aoyama ◽

D. Tai ◽

C.-L. Chen ◽

J. S. Gratzl

Keyword(s):

Chemical Shifts ◽

Substituent Effects ◽

Model Compounds ◽

Lignin Model Compounds ◽

Lignin Model

Download Full-text

Computational study on noncovalent interactions between (n, n) single‐walled carbon nanotubes and simple lignin model‐compounds

Journal of Computational Chemistry ◽

10.1002/jcc.26794 ◽

2021 ◽

Author(s):

Jan Badorrek ◽

Michael Walter

Keyword(s):

Carbon Nanotubes ◽

Computational Study ◽

Noncovalent Interactions ◽

Single Walled Carbon Nanotubes ◽

Model Compounds ◽

Lignin Model Compounds ◽

Single Walled Carbon ◽

Lignin Model ◽

Walled Carbon Nanotubes

Download Full-text

Kinetic Analysis of the Phenyl-Shift Reaction in β-O-4 Lignin Model Compounds: A Computational Study

The Journal of Organic Chemistry ◽

10.1021/jo2000385 ◽

2011 ◽

Vol 76 (7) ◽

pp. 2195-2203 ◽

Cited By ~ 43

Author(s):

Ariana Beste ◽

A. C. Buchanan

Keyword(s):

Kinetic Analysis ◽

Computational Study ◽

Model Compounds ◽

Lignin Model Compounds ◽

Lignin Model ◽

Shift Reaction

Download Full-text

Substituent Effects in the Nitrobenzene and Copper (II) Oxidations of Some Hydroxystilbene Lignin Model Compounds

Holzforschung ◽

10.1515/hfsg.1988.42.3.163 ◽

1988 ◽

Vol 42 (3) ◽

pp. 163-168 ◽

Cited By ~ 11

Author(s):

Stephen M. Dershem ◽

Thomas H. Fisher ◽

Sara Johnson ◽

Tor P. Schultz

Keyword(s):

Substituent Effects ◽

Model Compounds ◽

Lignin Model Compounds ◽

Lignin Model

Download Full-text

13C NMR Spectroscopic Studies of Phenylcoumaran and 1,2-Diarylpropane Type Lignin Model Compounds. Part 2. Substituent Effects on13C Chemical Shifts of Aromatic Carbons

Holzforschung ◽

10.1515/hfsg.1992.46.1.39 ◽

1992 ◽

Vol 46 (1) ◽

pp. 39-46 ◽

Cited By ~ 8

Author(s):

Tetsuo Miyakoshi ◽

Chen-Loung Chen

Keyword(s):

13C Nmr ◽

Chemical Shifts ◽

Substituent Effects ◽

Spectroscopic Studies ◽

Model Compounds ◽

Lignin Model Compounds ◽

Lignin Model

Download Full-text

Substituent Effects on C-13 Chemical Shifts of Aromatic Carbons in Biphenyl Type Lignin Model Compounds

Journal of Wood Chemistry and Technology ◽

10.1080/02773818908050309 ◽

1989 ◽

Vol 9 (4) ◽

pp. 421-441 ◽

Cited By ~ 38

Author(s):

M. Drumond ◽

M. Aoyama ◽

C.-L. Chen ◽

D. Robert

Keyword(s):

Chemical Shifts ◽

Substituent Effects ◽

Model Compounds ◽

Lignin Model Compounds ◽

Lignin Model

Download Full-text

Theoretical study of bond dissociation energies for lignin model compounds

Journal of Fuel Chemistry and Technology ◽

10.1016/s1872-5813(15)30011-6 ◽

2015 ◽

Vol 43 (4) ◽

pp. 429-436 ◽

Cited By ~ 25

Author(s):

Jin-bao HUANG ◽

Shu-bin WU ◽

Hao CHENG ◽

Ming LEI ◽

Jia-jin LIANG ◽

...

Keyword(s):

Theoretical Study ◽

Bond Dissociation Energies ◽

Model Compounds ◽

Lignin Model Compounds ◽

Bond Dissociation ◽

Dissociation Energies ◽

Lignin Model

Download Full-text

A computational study of pyrolysis reactions of lignin model compounds

Holzforschung ◽

10.1515/hf.2010.086 ◽

2010 ◽

Vol 64 (4) ◽

Cited By ~ 39

Author(s):

Thomas Elder

Keyword(s):

Free Radicals ◽

Computational Study ◽

Closed Shell ◽

Phenyl Ether ◽

Electron Delocalization ◽

Unimolecular Decomposition ◽

Model Compounds ◽

Lignin Model Compounds ◽

Decomposition Reactions ◽

Lignin Model

Abstract Enthalpies of reaction for the initial steps in the pyrolysis of lignin have been evaluated at the CBS-4m level of theory using fully substituted β-O-4 dilignols. Values for competing unimolecular decomposition reactions are consistent with results previously published for phenethyl phenyl ether models, but with lowered selectivity. Chain propagating reactions of free radicals with a closed-shell dilignol are dominated by structures in which extensive electron delocalization occurs.

Download Full-text