Theoretical calculation of bond dissociation energies and heats of formation for nitromethane and polynitromethanes with density functional theory

International Journal of Quantum Chemistry

Volumn 107, Issue 3, 2007, Pages 515-521

  Su, Xinfang ^a   Cheng, Xinlu ^a   Liu, Yonggang ^a   Li, Qinghuan ^a  

^a SICHUAN UNIVERSITY   (China)

Author keywords

Bond dissociation energies; Density functional theory; Heats of formation; Polynitromethanes

Indexed keywords

DIFFUSION; DISSOCIATION; METHANE; NITROGEN OXIDES; PROBABILITY DENSITY FUNCTION; QUANTUM THEORY;

BOND DISSOCIATION ENERGIES; HEATS OF FORMATION; POLYNITROMETHANES;

ACTIVATION ENERGY;

EID: 33846314357     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21155     Document Type: Article

References (40)

1. Laikhter, A. L.; Cherkasova, T. L.; Semenov, V. V. Bull Acad Sci USSR Div Chem Sci 1991, 40, 2463.
2. Macbeth, A. K. Ber Dtsch Chem Ges 1913, 46, 2537.
3. Melius, C. F. Chemistry and Physics of Energetic Materials; Kluwer Academic: Dordrecht, the Netherlands, 1990.
4. Owens, F. J. J Mol Struct (Theochem) 1996, 370, 11.
5. Rice, B. M.; Sahu, S.; Owens, F. J. J Mol Struct (Theochem) 2002, 583, 69.
6. Tafipolsky, M. A.; Tokmakov, I. V.; Shlyapochnikov, V. A. J Mol Struct 1999, 510, 149.
7. Vladimiroff, T. J. Mol Struct (Theochem) 1998, 452, 233.
8. Curtiss, L. A.; Raghavachari, L. Quantum Mechanical Electronic Structure Calculations with Chemical Accuracy; Langhoff, S. R., Ed.; Kluwer Academic: Dordrecht, the Netherlands, 1995; p 139.
9. Curtiss, L. A.; Raghavachari, K.; Trucks, G. W.; Pople, I. A. J Chem Phys 1991, 94, 7221.
10. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Pople, J. A. J Chem Phys 1997, 106, 1063.
11. Nicolaides, A.; Rauk, A.; Glukhovtsev, M. N.; Radom, L. J Phys Chem 1996, 100, 17460.
12. Curtiss, L. A.; Raghavachari, K.; Redfern, P. C.; Stefanov, B. B. J Chem Phys 1998, 108, 692.
13. Jursic, B. S. J Mol Struct (Theochem) 1996, 370, 65.
14. Jursic, B. S. J Mol Struct (Theochem) 1996, 366, 103.
15. Jursic, B. S. Int J Quantum Chem 1997, 62, 291.
16. Wiener, John J. M.; Politzer, P. J Mol Struct (Theochem) 1998, 427, 171.
17. Shao, J. X.; Cheng, X. L.; Yang, X. D. J Mol Struct (Theochem) 2005, 755, 127.
18. Hahre, W. J.; Radom, L.; Schleyer, P. V.; Pople, J. Ab Initio Molecular Orbital Theory; Wiley: New York, 1986.
19. Zhang, J.; Xiao, H. M. J Chem Phys 2002, 116, 10674.
20. Chen, Z. X.; Xiao, J. M.; Xiao, H. M.; Chiu, Y. N. J Phys Chem A 1999, 103, 8062.
21. 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.; Baboul, A. G.; 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 03; Revision B.02; Gaussian: Pittsburgh, PA, 2003.
22. Becke, A. D. J Chem Phys 1993, 98, 5648.
23. Lee, C.; Yang, W.; Parr, R. G. Phys Rev B 1988, 37, 785.
24. Perdew, J. P.; Wang, Y. Phys Rev B 1992, 45, 13244.
25. Perdew, J. P. Phys Rev B 1986, 33, 8822.
26. Adamo, C.; Barone, V. J Chem Phys 1999, 110, 6158.
27. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
28. Chase, M. W. Jr.; Davies, C. A.; Downey, J. R., Jr.; Frurip, D. J.; McDonald, R. A.; Syverud, A. N. J Phys Chem Ref Data 1985, 14 (suppl 1), 177.
29. Bauschlicher, C. W., Jr. Chem Phys Lett 1995, 246, 40.
30. Afeefy, H. Y.; Liebman, J. F.; Stein, S. E. National Institute of Standards and Technology (NIST) webbook 1997 (available online at http://webbook.nist.gov/chemistry).
31. Kagaku Binran Kisohen (Chemistry Handbook). 3rd ed; The Chemical Society of Japan, Maruzen: 1984; Vol II; 649.
32. Politzer, P.; Lane, P. J Mol Struct (Theochem) 1996, 388, 51.
33. Luo, Y. R. Handbook of Bond Dissociation Energies in Organic Compounds; CRC Press: Boca Raton, FL, 2003.
34. Sniatynsky, R.; Cedeño, D. L. J Mol Struct (Theochem) 2004, 711, 123.
35. Carpenter, G. A.; Zimmer, M. F.; Baroody, E. E.; Robb, R. A. J Chem Eng Data 1970, 15, 553.
36. Ritter, E. R.; Bozzelli, J. W. Int J Chem Kinet 1991, 23, 767.
37. Stewart, J. J. P. J Comput Chem 1989, 10, 209; 1989, 10, 221.
38. Melius, C. A database for 4000 species calculated using the BAC/MP4, BAC/MP4 (1988) and MP4/G2 (1997) methods at Sandia Nat. Labs. and partially available at: 〈http://herberg.ca.sandia.gov/~melius/index.html〉.
39. Shulman, J. M.; Disch, R. L. J Am Chem Soc 1984, 106, 1202.
40. Nguyen, M. T.; Creve, S.; Vanquickenborne, L. G. J Chem Phys 1996, 105, 1922.