Ab initio calculations of enthalpies of hydrogenation, isomerization, and formation of cyclic C5 hydrocarbons

Journal of Physical Chemistry A

Volumn 101, Issue 26, 1997, Pages 4776-4780

  Rogers, Donald W ^a   McLafferty, Frank J ^a   Podosenin, Andrew V ^a  

^a LONG ISLAND UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; ENTHALPY; HYDROGENATION; ISOMERIZATION; OLEFINS; PARAFFINS;

CYCLIC HYDROCARBONS; HEAT OF FORMATION;

HYDROCARBONS;

EID: 0031169386     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp970252v     Document Type: Article

References (29)

1. Rogers, D. W.; Mc Lafferty, F. J.; Podosenin, A. V. J. Phys. Chem. 1996, 100, 17148-17151.
2. Nicolaides, A.; Rauk, A.; Glukhovtsev, M. N.; Radom, L. J. Phys. Chem. 1996, 100, 17460.
3. Hehre, W. J. Practical Strategies for Electronic Structure Calculations, Wavefunction: Irvine CA, 1995.
4. (b) George, P.; Trachtman, M.; Bock, C. W.; Brett, A. M. Theor. Chim. Acta 1975, 38, 121.
5. (c) Glukhovtsev, M. N.; Laiter, S.; Pross, A. J. Phys. Chem. 1995, 99, 6828.
6. (d) Glukhovtsev, M. N.; Laiter, S. Theor. Chim Acta 1995, 92, 327.
7. (e) Glukhovtsev, M. N.; Laiter, S.; Pross, A. J. Phys. Chem. 1996, 100, 17801-17806.
8. Curtiss, L. A.; Redfern, P. C.; Smith, B. J.; Radom, L. J. Chem. Phys. 1996, 104, 5148-5152.
9. Serena Software, Box 3076, Bloomington, IN 47402-3076.
10. MOPAC 6.00: (a) Stewart, J. J. P. QCPE No. 455, (b) ARSoftware, 8201 Corporate Dr., Ste. 1110, Landover, MD 20785. (c) Stewart, J. J. P. J. Comput.-Aided Des. 1990, 4, 1.
11. MOPAC 6.00: (a) Stewart, J. J. P. QCPE No. 455, (b) ARSoftware, 8201 Corporate Dr., Ste. 1110, Landover, MD 20785. (c) Stewart, J. J. P. J. Comput.-Aided Des. 1990, 4, 1.
12. MOPAC 6.00: (a) Stewart, J. J. P. QCPE No. 455, (b) ARSoftware, 8201 Corporate Dr., Ste. 1110, Landover, MD 20785. (c) Stewart, J. J. P. J. Comput.-Aided Des. 1990, 4, 1.
13. Gaussian 94 (Revision C.2): Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Gill, P. M. W.; Johnson, B. G.; Robb, M. A.; Cheesman, J. R.; Kieth, 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, Inc., Pittsburgh, PA, 1995.
14. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, J. A. J. Chem. Phys. 1991, 94, 7221.
15. Curtiss, L. A.; Carpenter, J. E.; Raghavichari, K.; Pople, J. C. J. Chem. Phys. 1992, 96, 9030.
16. Curtiss, L. A.; Raghavichari, K.; Pople, J. A. J. Chem. Phys. 1993, 98, 1293.
17. Nevins, N.; Lii, J.-H.; Allinger, N. L. J. Comput. Chem. 1996, 17, 695.
18. Foresman, J. B.; Frisch, A. Exploring Chemistry with Electronic Structure Models, 2nd ed.; Gaussian Inc.: Pittsburgh, PA, 1996; pp 34-36.
19. Laane, J.; Lord, R. C. J. Chem. Phys. 1967, 47, 4941.
20. (a) Fuchs, R.; Peacock, L. A. J. Phys. Chem. 1979, 83, 1975.
21. (b) Allinger, N. L.; Dodziuk, H.; Rogers, D. W.; Naik, S. N. Tetrahedron 1982, 38, 1593.
22. Kistiakowsky, G. B.; Ruhoff, J. R.; Smith, H. A.; Vaughan, W. E. J. Am. Chem. Soc. 1936, 58, 146.
23. Roth, W. R.; Klaerner, F. -G.; Lennartz, H.-W. Chem. Ber. 1980, 113, 1818.
24. Turner, R. B.; Goebel, P.; Mallon, B. J.; von E. Doering, W.; Coburn, Jr., J. F.; Pomerantz, M. J. Am. Chem. Soc. 1968, 90, 4315.
25. Rogers, D. W.; Munoz-Hresko, B. Mikrochim, Acta 1984, II 427.
26. Pedley, J. B.; Naylor, R. D.; Kirby, S. P. Thermochemical Data of Organic Compounds, 2nd ed.; Chapman and Hall: London, 1986.
27. (a) Good, W. D. J. Chem. Thermodyn. 1971, 3, 539.
28. (b) Good, W. D.; Moore, R. T.; Osborne, A. G.; Douslin, D. R. J. Chem. Thermodyn. 1974, 6, 303.
29. Wiberg, K. B.; Ochterski, J. W. J. Comput. Chem. 1997, 18, 108.