Theoretical study on the thermodynamic properties and self-decomposition of methylbenzenediol isomers

Journal of Physical Chemistry A

Volumn 114, Issue 43, 2010, Pages 11751-11760

  Altarawneh, Mohammednoor ^a   Al Muhtaseb, Ala'A H ^a   Dlugogorski, Bogdan Z ^b   Kennedy, Eric M ^b   MacKie, John C ^b,c  

^a AL HUSSEIN BIN TALAL UNIVERSITY   (Jordan)

^b UNIVERSITY OF NEWCASTLE   (Australia)

^c UNIVERSITY OF SYDNEY   (Australia)

Author keywords

[No Author keywords available]

Indexed keywords

C-H BOND; DECOMPOSITION PATHWAY; ENTHALPIES OF FORMATION; H MIGRATION; HEAT CAPACITIES; HIGH PRESSURE; HIGHER TEMPERATURES; HYDROGEN MOLECULE; HYDROXYL GROUPS; INTERMEDIATE TEMPERATURES; ISODESMIC; ISOMERIC FORMS; LOW RANK COALS; METHYL GROUP; METHYLBENZENES; O-H BOND; QUANTUM CHEMICAL COMPUTATIONS; REACTION ENTHALPIES; REACTION POTENTIAL; SELF-DECOMPOSITION; THEORETICAL STUDY; THERMOCHEMICAL PARAMETERS; UNIMOLECULAR DECOMPOSITIONS; WATER ELIMINATION; WORK REACTIONS;

ENTHALPY; FUNCTIONAL GROUPS; ISOMERS; QUANTUM CHEMISTRY; RATE CONSTANTS; REACTION KINETICS; TOLUENE;

REACTION INTERMEDIATES;

3 METHYLBENZENE 1,2 DIOL; 3-METHYLBENZENE-1,2-DIOL; CATECHOL DERIVATIVE;

ARTICLE; CHEMISTRY; QUANTUM THEORY; SURFACE PROPERTY; THERMODYNAMICS;

CATECHOLS; QUANTUM THEORY; SURFACE PROPERTIES; THERMODYNAMICS;

EID: 78049524609     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp1054765     Document Type: Article

References (32)

1. Alzueta, M. U.; Oliva, M.; Glarborg, P. Int. J. Chem. Kinet. 2000, 32, 498
2. da Silva, G.; Chen, C. C.; Bozzelli, J. W. J. Phys. Chem. A 2007, 111, 8663
3. Truong, H.; Lomnicki, S.; Dellinger, B. Chemosphere 2008, 71, 107
4. Lomnicki, S.; Truong, H.; Dellinger, B. Chemosphere 2008, 73, 629
5. Maskos, Z.; Dellinger, B. Energy Fuels 2008, 22, 1675
6. Maskos, Z.; Khachatryan, L.; Dellinger, B. Energy Fuels 2005, 19, 2466
7. Dorrestijn, E.; Epema, O. J.; van Scheppinger, W. B.; Mulder, P. J. Chem. Soc., Perkin Trans. 2 1998, 1173
8. Dorrestijn, E.; Laarhoven, L.; Arends, I.; Mulder, P. J. Anal. Appl. Pyrolys. 2000, 54, 153
9. Paul, G. C.; Gajewski, J. J. J. Org. Chem. 1993, 58, 5060
10. da Silva, G.; Moore, E. E.; Bozzelli, J. W. J. Phys. Chem. A 2009, 113, 10264
11. Altarawneh, M.; Dlugogorski, B. Z.; Kennedy, E. M.; Mackie, J. C. J. Phys. Chem. A 2009.
12. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Montgomery, J. A.; Vreven, T.; Kudin, K. N.; Burant, J. C.; Millam, J. M.; Iyengar, S. S.; Tomasi, J.; Barone, V.; Mennucci, B.; Cossi, M.; Scalmani, G.; Rega, N.; Petersson, G. A.; Nakatsuji, H.; Hada, M.; Ehara, M.; Toyota, K.; Fukuda, R.; Hasegawa, J.; Ishida, M.; Nakajima, T.; Honda, Y.; Kitao, O.; Nakai, H.; Klene, M.; Li, X.; Knox, J. E.; Hratchian, H. P.; Cross, J. B.; Bakken, V.; Adamo, C.; Jaramillo, J.; Gomperts, R.; Stratmann, R. E.; Yazyev, O.; Austin, A. J.; Cammi, R.; Pomelli, C.; Ochterski, J. W.; Ayala, P. Y.; Morokuma, K.; Voth, G. A.; Salvador, P.; Dannenberg, J. J.; Zakrzewski, V. G.; Dapprich, S.; Daniels, A. D.; Strain, M. C.; Farkas, O.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Ortiz, J. V.; Cui, Q.; Baboul, A. G.; Clifford, S.; Cioslowski, J.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Gonzalez, C.; Pople, J. A. Gaussian 03, Gaussian, Inc.: Wallingford, CT, 2001.
13. Becke, A. D. J. Chem. Phys. 1996, 104, 1040
14. Montgomery, J. A.; Jr. n.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 2000, 112, 6532
15. Altarawneh, M.; Dlugogorski, B. Z.; Kennedy, E. M.; Mackie, J. C. J.Phys. Chem. A 2009, 114, 1098
16. Eyring, H. J. Chem. Phys. 1935, 3, 107
17. Eckart, C. Phys. Rev. 1930, 35, 1303
18. Duncan, W. T.; Bell, R. L.; Truong, T. N. J. Comput. Chem. 1998, 19, 1309
19. Mackie, J. C. STATHERM Code, 2000.
20. Roux, M. V.; Temprado, M.; Chickos, J. S.; Nagano, Y. J. Phys. Chem. Ref. Data 2008, 37, 1855
21. Cox, J. D. Pure Appl. Chem. 1961, 2, 125
22. Manuel, A. V.; da Silva, R.; Ana, I. M. C.; Ferreira, L. J. Chem. Thermodyn 2009, 41, 1096
23. Riberio Da Silva, M. D. M. C.; Riberio Da Silva, M. A. V.; Pilich, G. J. Chem. Thermodyn 1984, 15, 1194
24. Sabbah, R.; Buluku, E. Can. J. Chem. 1991, 69, 481
25. Fattahi, A.; Kass, S. R.; Liebman, J. F.; Matos, M. A. R.; Miranda, M. S.; Morais, V. M. F. J. Am. Chem. Soc. 2005, 127, 6116
26. Afeefy, H. Y.; Liebman, J. F.; Stein, S. E. Neutral Thermochemical Data in NIST Chemistry WebBook, NIST Standard Reference Database Number 69; Linstrom, P. J.; Mallard, W. G., Eds.; National Institute of Standards and Technology: Gaithersburg MD, 20899; http://webbook.nist.gov (retrieved April 30, 2010).
27. da Silva, G.; Chen, C. C.; Bozzelli, J. W. Chem. Phys. Lett. 2006, 424, 42
28. Wornat, M. J.; Ledesma, E. B.; Marsh, N. D. Fuel 2001, 80, 1711
29. Ledesma, E. B.; Marsh, N. D.; Sandrowitz, A. K.; Wornat, M. J. Proc. Combust. Inst. 2002, 29, 2299
30. Xu, Z. F.; Lin, M. C. J. Phys. Chem. A 2006, 110, 1672
31. Braun-Unkhoff, M.; Frank, P.; Just, T. Proc. Combust. Inst. 1989, 22, 1053
32. Zhu, L.; Bozzelli, J. W. J. Phys. Chem. A 2003, 107, 3696