Correlation of experimental and ab initio 13C-NMR chemical shifts for monomeric lignin model compounds

Journal of Molecular Structure: THEOCHEM

Volumn 505, Issue 1-3, 2000, Pages 257-267

  Elder, T ^a  

^a AUBURN UNIVERSITY   (United States)

Author keywords

13C NMR; Geometry of the system; Lignin

Indexed keywords

LIGNIN;

ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CHEMICAL STRUCTURE; MOLECULAR INTERACTION; REGRESSION ANALYSIS; ROTATION;

EID: 0034717863     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0166-1280(99)00389-9     Document Type: Article

References (18)

1. Sarkanen K.V., Ludwig C.H. Lignins-Occurrence, Formation, Structure and Reactions. 1971;Wiley, New York.
2. Lin S.Y., Dence C.W. Methods in Lignin Chemistry. 1992;Springer, Berlin.
3. Rydholm S. Pulping Processes. 1965;Interscience, New York.
4. Dence C.W., Reeve D. Pulp Bleaching-Principles and Practice. 1996;TAPPI Press, Atlanta, GA.
5. Kirk T.K., Higuchi T., Chang H.M. Lignin Biodegradation: Microbiology, Chemistry and Potential Applications. 1980;CRC Press, Boca Raton, CA.
6. Nimz H.H. Proceedings of Eighth International Symposium of Wood and Pulping Chemistry, Helsinki, Finland, 6-9 June. 1995;1.
7. S.A. Ralph, J. Ralph, L.L. Landucci, NMR Database of Lignin and Cell Wall Model Compounds, http://www.dfrc.wisc.edu/software.html, 1996.
8. Orendt A., Biekofsky R., Pomilio A., Contreras R. J. Phys. Chem. 95:1991;6179.
9. Chesnut D.B., Quin L.D., Moore K.D. J. Am. Chem. Soc. 115:1993;11984.
10. Carmichael I. J. Phys. Chem. 1995;99.
11. Siehl H.-U., Kaufmann F.-P., Hori K. J. Am. Chem. Soc. 114:1992;9343.
12. Facelli J.C., Orendt A., Jiang Y.J., Pugmire R.J., Grant D.M. J. Phys. Chem. 100:1996;8268.
13. Zheng G., Hu J., Zhang X., Shen L., Ye C., Webb G.A. Chem. Phys. Lett. 266:1997;533.
14. Foresman J., Frisch A. Exploring Chemistry with Electronic Structure Calculations. 2 :1993;Gaussian Inc, Pittsburgh, PA.
15. Cheesman J., Trucks G., Keith T., Frisch M. J. Chem. Phys. 1996;104.
16. Russell W., Forrester A., Chesson A., Burkitt M. Arch. Biochem. Biophys. 332:1996;357.
17. Cole B., Zhou C., Fort R. Jr. J. Wood Chem. Tech. 14:1996;381.
18. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T. Keith, G.A. Petersson, J.A. Montgomery, K. Raghavachari, M.A. Al-Laham, V.G. Zakrzewski, J.V. Ortiz, J.B. Foresman, J. Cioslowski, B.B. Stefanov, A. Nanayakkara, M. Challacombe, C.Y. Peng, P.Y. Ayala, W. Chen, M.W. Wong, J.L. Andres, E.S. Replogle, R. Gomperts, R.L. Martin, D.J. Fox, J.S. Binkley, D.J. Defrees, J. Baker, J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94, Revision E.3, Gaussian, Inc., Pittsburgh, PA, 1995.