Structures, rotational barriers, thermochemical properties, and additivity groups for 2-propanol, 2-chloro-2-propanol and the corresponding alkoxy and hydroxyalkyl radicals

Journal of Physical Chemistry A

Volumn 106, Issue 15, 2002, Pages 3947-3956

  Sun, Hongyan ^a   Bozzelli, Joseph W ^a  

^a NEW JERSEY INSTITUTE OF TECHNOLOGY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ADDITIVITY GROUPS; HYDROXYALKYL RADICALS; ROTATIONAL BARRIERS; THERMOMECHANICAL PROPERTIES;

ADDITION REACTIONS; ELECTRON ENERGY LEVELS; ENTHALPY; ENTROPY; FREE RADICALS; HYDROGEN BONDS; MOLECULAR STRUCTURE; MOLECULAR VIBRATIONS; NUMERICAL ANALYSIS; PROBABILITY DENSITY FUNCTION; SPECIFIC HEAT OF SOLIDS; STATISTICAL MECHANICS;

ORGANIC COMPOUNDS;

EID: 0037129489     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp014442o     Document Type: Article

References (45)

1. Sun, H.; Bozzelli, J. W. J. Phys. Chem. A 2001, 105, 4504.
2. Sun, H.; Bozzelli, J. W. J. Phys. Chem. A 2001, 105, 9543.
3. Wallington, T. J.; Schneider, W. F.; Barnes, I.; Becker, K. H.; Sehested, J.; Nielsen, O. J. Chem. Phys. Lett. 2000, 322, 97.
4. Tyndall, G. S.; Wallington, T. J.; Hurley, M. D.; Schneider, W. F. J. Phys. Chem. 1993, 97, 1576.
5. Wu, F.; Carr, R. W. J. Phys. Chem. A 2001, 105, 1423.
6. Wu, F.; Carr, R. W. Chem. Phys. Lett. 1999, 305, 44.
7. Shi, J.; Wallington, T. J.; Kaiser, E. W. J. Phys. Chem. 1993, 97, 6184.
8. Maricq, M. M.; Shi, J.; Szente, J. J.; Rimai, L.; Kaiser, E. W. J. Phys. Chem. 1993, 97, 9686.
9. Hou, H.; Wang, B.; Gu, Y. J. Phys. Chem. A 2000, 104, 1570.
10. Schneider, W. F.; Nance, B. I.; Wallington, T. J. J. Am. Chem. Soc. 1995, 117, 478.
11. Khatoon, T.; Edelbuettel-Einhaus, J.; Hoyermann, K.; Wagner, H. G. Ber. Bunsen-Ges. Phys. Chem. 1989, 93, 626.
12. Lay, T. H.; Bozzelli, J. W.; Dean, A. M.; Ritter, E. R. J. Phys. Chem. 1995, 99, 14514.
13. Benson, S. W. Thermochemical Kinetics, 2nd ed.; Wiley Interscience: New York, 1976.
14. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheeseman, J. R.; Keith, T.; Petersson, G. A.; Montgomery, J. A.; Raghavachari, K.; Al-Laham, M. A.; Zakrzewski, V. G.; Ortiz, J. V.; Foresman, J. B.; Cioslowski, J.; Stefanov, B. B.; Nanayakkara, A.; Challacombe, M.; Peng, C. Y.; Ayala, P. Y.; Chen, W.; Wong, M. W. Andres, J. L.; Replogle, E. S.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Binkley, J. S.; Defrees, D. J.; Baker, J.; Stewart, J. P.; Head-Gordon, M.; Gonzalez, C.; Pople, J. A. Gaussian 94, revision D.4; Gaussian, Inc.: Pittsburgh, PA, 1995.
15. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.; Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz J. V.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B. G.; Chen, W.; Wong, M. W.; Andres, J. L.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.9; Gaussian, Inc.: Pittsburgh, PA, 1998.
16. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. 1988, B37, 785-789.
17. Becke, A. D. J. Chem. Phys. 1993, 98, 1372.
18. Montgomery, J. A.; Ochterski, J. W.; Petersson, G. A. J. Chem. Phys. 1994, 101, 5900.
19. Scott, A. P.; Radom, L. J. Phys. Chem. 1996, 100, 16502.
20. Sun, H.; Chen, C.-J.; Bozzelli, J. W. J. Phys. Chem. A 2000, 104, 8270.
21. Durant, J. L. Chem. Phys. Lett. 1996, 256, 595.
22. Byrd, E. F. C.; Sherrill, C. D.; Head-Gordon, M. J. Phys. Chem. A 2001, 105, 9736.
23. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J. Chem. Phys. 1997, 106, 1063.
24. Lay, T. H.; Krasnoperov, L. N.; Venanzi, C. A.; Bozzelli, J. W.; Shokhirev, N. V. J. Phys. Chem. 1996, 100, 8240.
25. Cox, J. D.; Pilcher, G. Thermochemistry of Organic & Organo-metallic Compounds; Academic Press: London, New York, 1970.
26. Tsang, W., Martinho Simoes, J. A., Greenberg, A., Liebman, J. F., Eds. Heats of Formation of Organic Free Radicals by Kinetic Methods in Energetics of Organic Free Radicals; Blackie Academic and Professional: London, 1996.
27. Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: London, New York, 1986.
28. Stull, D. R.; Westrum, E. F.; Sinke, G. C. The Chemical Thermodynamic of Organic Compounds; Robert E. Kireger Publishing Company: Malabar, FL, 1987.
29. Holmes, J. L.; Lossing, F. P.; Mayer, P. M. J. Am. Chem. Soc. 1991, 113, 9723.
30. Stull, D. R.; Prophet, H. JANAF Thermochemical Tables, 2nd ed.; U.S. Government Printing Office: Washington, DC, 1970.
31. Ruscic, B.; Feller, D.; Dixon, D. A.; Peterson, K. A.; Harding, L. B.; Asher, R. L.; Wagner, A. F. J. Phys. Chem. A 2001, 105, 1.
32. Marshall, P. J. Phys. Chem. A 1999, 103, 4560.
33. Holmes, J. L.; Lossing, F. P. J. Am. Chem. Soc. 1988, 110, 7343.
34. Turecek, F.; Cramer, C. J. J. Am. Chem. Soc. 1995, 117, 12243.
35. Wiberg, K. B.; Crocker, L. S.; Morgan, K. M. J. Am. Chem. Soc. 1991, 113, 3447.
36. Seetula, J. A. Phys. Chem. Chem. Phys. 2000, 2, 3807.
37. Atkinson, R.; Baulch, D. L.; Cox, R. A.; Hampson, R. F. Jr.; Kerr, J. A.; Rossi, M. J.; Troe, J. J. Phys. Chem. Ref. Data 1997, 26, 1329.
38. Frenkel, M.; Kabo, G. J.; Marsh, K. N. Thermodynamics of Organic Compounds in the Gas State; Thermodynamic Research Center, Texas A&M university: College Station, TX, 1994.
39. Snelson, A.; Skinner, H. A. Trans. Faraday Soc. 1961, 57, 2125.
40. Cohen, N. J. Phys. Chem. Ref. Data 1995, 25, 1411.
41. Ramond, T. M.; Davico, G. E.; Schwartz, R. L.; Lineberger, W. C. J. Chem. Phys. 2000, 112, 1158.
42. Sheng, C. Representative Hydrocarbon Oxidation Model and Detailed Mechanism for Combustion of a Complex Solid Fuel in a Pilot Scale Incinerator. Ph.D. Dissertation, New Jersey Institute of Technology, Newark, NJ, 2002.
43. Shokhirev, N. V.; Krasnoperov, L. N. ROTATOR; http://www.chem.arizona.edu/faculty/walk/nikolai/programs.html#programs, 1999.
44. Bozzelli, J. W.; Chang, A. Y.; Dean, A. M. Int. J. Chem. Kinet. 1997, 29, 161.
45. Cohen, N. J. Phys. Chem. Ref. Data 1996, 25, 1411.