Ab initio calculations on the thermodynamic properties of spiropentane and its boron-containing derivatives

Journal of Molecular Structure: THEOCHEM

Volumn 851, Issue 1-3, 2008, Pages 284-293

  Richard, Ryan M ^a   Ball, David W ^a  

^a CLEVELAND STATE UNIVERSITY   (United States)

Author keywords

Ab initio; Borospiropentane; High energy materials; Spiropentane

Indexed keywords

EID: 38849204846     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2007.11.033     Document Type: Article

References (34)

1. Agrawal J.P. Prog. Energy Comb. Sci. 24 (1998) 1
2. Politzer P., Lane P., and Concha M.C. In: Manaa M.R. (Ed). Chemistry at Extreme Conditions (2005), Elsevier, Amsterdam Chapter 16
3. Murray M.J., and Stevenson E.H. J. Am. Chem. Soc. 66 (1944) 812
4. Donohue J., Humphrey G.L., and Schomaker V. J. Am. Chem. Soc. 67 (1945) 332
5. Boese R., Bläser D., Gomann K., and Brinker U.H. J. Am. Chem. Soc. 111 (1989) 1501
6. Bechtold W., and Goldstein J.H. J. Am. Chem. Soc. 103 (1981) 4989
7. Cleveland F.F., Murray M.J., and Gallaway W.S. J. Chem. Phys. 15 (1947) 742
8. Dodziuk H., Leszczynski J., and Jackowski K. Tetrahedron 57 (2001) 5509
9. Nguyen T.H., Le T.N., Mebel A.M., and Lin S.H. Chem Phys. Lett. 326 (2000) 468
10. Sorger K., and Schleyer P.v.R. J. Mol. Struct.-THEOCHEM 338 (1995) 317
11. Akhavan J. The Chemistry of Explosives. second ed. (2004), Royal Society of Chemistry
12. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, J.A. Montgomery Jr., T. Vreven, K.N. Kudin, J.C. Burant, J.M. Millam, S.S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G.A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J.E. Knox, H.P. Hratchian, J.B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, P.Y. Ayala, K. Morokuma, G.A. Voth, P. Salvador, J.J. Dannenberg, V.G. Zakrzewski, S. Dapprich, A.D. Daniels, M.C. Strain, O. Farkas, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J.V. Ortiz, Q. Cui, A.G. Baboul, S. Clifford, J. Cioslowski, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, C. Gonzalez, and J.A. Pople, Gaussian 03, Revision C.02, Gaussian, Inc., Wallingford, CT, 2004.
13. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
14. Becke A.D. J. Chem. Phys. 98 (1993) 5648
15. Head-Gordon M., Pople J.A., and Frisch M.J. Chem. Phys. Lett. 153 (1988) 503
16. Frisch M.J., Head-Gordon M., and Pople J.A. Chem. Phys. Lett. 166 (1990) 275
17. Frisch M.J., Head-Gordon M., and Pople J.A. Chem. Phys. Lett. 166 (1990) 281
18. Head-Gordon M., and Head-Gordon T. Chem. Phys. Lett. 220 (1994) 122
19. Saebo S., and Almlof J. Chem. Phys. Lett. 154 (1989) 83
20. Krishnan R., Binkley J.S., Seeger R., and Pople J.A. J. Chem. Phys. 72 (1980) 650
21. Clark T., Chandrasekhar J., and Schleyer P.v.R. J. Comp. Chem. 4 (1983) 294
22. R. Dennington II, T. Keith, J. Millam, K. Eppinnett, W.L. Hovell, R. Gilliland, GaussView, Version 3.09, Semichem, Inc., Shawnee Mission, KS, 2003.
23. S.I. Gorelsky,. SWizard program, version 4.1. http://www.sgchem.net/.
24. Hillegass Jr. J., and Ball D.W. J. Undergrad. Chem. Res. 6 (2007) 178
25. NIST Chemistry Webbook, available at http://webbook.nist.gov/chemistry/. Accessed July 28, 2007.
26. Collins J.B., Dill J.D., Jemmis E.D., Apeloig Y., Schleyer P.v.R., Seeger R., and Pople J.A. J. Am. Chem. Soc. 98 (1976) 5419
27. Computational Chemistry Comparison and Benchmark Database, available at http://srdata.nist.gov/ccbdb. Accessed July 25, 2007.
28. Cizek J. Adv. Chem. Phys. 14 (1969) 35
29. Purvis G.D., and Bartlett R.J. J. Chem. Phys. 76 (1982) 1910
30. Scuseria G.E., Janssen C.L., and Schaefer III H.F. J. Chem. Phys. 89 (1988) 7382
31. Scuseria G.E., and Schaefer III H.F. J. Chem. Phys. 90 (1989) 3700
32. Pople J.A., Head-Gordon M., and Raghavachari K. J. Chem. Phys. 87 (1987) 5968
33. D.R. Lide (Ed.), CRC Handbook of Chemistry and Physics, 82 ed., 1991, 10617.
34. Vianell R., and Maksic Z.B. Inorg. Chem. 44 (2005) 1095