A quantum-chemical study of n-butane and of butane cation radical

International Journal of Quantum Chemistry

Volumn 107, Issue 13, 2007, Pages 2489-2493

  Garifzianova, Guzel G ^a   Tsyshevskii, Roman V ^a   Shamov, Alexander G ^a   Khrapkovskii, Grigorii M ^a  

^a KAZAN NATIONAL RESEARCH TECHNOLOGICAL UNIVERSITY   (Russian Federation)

Author keywords

B3LYP; Butane radical cation; Decomposition

Indexed keywords

BUTANE; DECOMPOSITION; DENSITY FUNCTIONAL THEORY; DISSOCIATION; ENTHALPY; FREE RADICALS; PHASE METERS; POSITIVE IONS;

BUTANE CATION RADICALS; BUTANE RADICAL CATION; DISSOCIATION ENERGIES; TRANSITION STATES;

QUANTUM CHEMISTRY;

EID: 34548587524     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21405     Document Type: Article

References (9)

1. Knyazev, V. D.; Slagle, I. R. J Phys Chem A 2001, 105, 6490.
2. Oehlschlaeger, M. A.; Davidson, D. F.; Hanson, R. K. J Phys Chem A 2004, 108, 4247.
3. Lunell, S.; Eriksson, L. A. Int J Quantum Chem 1992, 44, 575.
4. Seetula, J. A.; Slagle, R. J Chem Soc Faraday Trans 1997, 93, 1709.
5. Khrapkovskii, G. M.; Chachkov, D. V.; Shamov, A. G. Russ J General Chem 2004, 74, 1708.
6. 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.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, Revision A.4, Gaussian, Inc.: Pittsburgh, PA, 1998.
7. Frisch, A.; Foresman, J. B. Exploring Chemistry with Electronic Structure Methods, 2nd ed.; Gaussian, Inc.: Pittsburgh, PA, 1996; 302 p.
8. Smith, W. B. Struct Chem 2001, 12, 213.
9. Olivella, S.; Sole, Al.; McAdoo, D. J.; Griffins, L. L. J Am Chem Soc 1994, 116, 11078.