Conformation analysis of 1,4-pentadien-3-yl radicals by ab initio and DFT methods

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 153-158

  Szori, Milan ^a   Viskolcz, Bela ^a  

^a UNIVERSITY OF SZEGED   (Hungary)

Author keywords

1,4 Pentadien 3 yl radicals; Ab initio; Conformation analysis; Potential energy surface

Indexed keywords

HYDROCARBON; RADICAL;

AB INITIO CALCULATION; CALCULATION; CONFERENCE PAPER; CONFORMATION; DENSITY FUNCTIONAL THEORY; ENERGY; QUANTUM CHEMISTRY;

EID: 1642533614     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.025     Document Type: Conference Paper

References (17)

1. Bernoud-Hubac N., Roberts L.J. II. Biochemistry. 41:2002;11466.
2. Egger K.W., Benson S.W. J. Am. Chem. Soc. 88:1966;241.
3. Clark K.B., Culshaw P.N., Griller D., Lossinog F.P., Simões J.A.M., Walton J.C. J. Org. Chem. 56:1991;5535.
4. Zils R., Inomata S., Imamura T., Miyoshi A., Washida N. J. Phys. Chem. A. 105:2001;1277.
5. Griller D., Ingold K.U., Walton J.C. J. Am. Chem. Soc. 101:1979;758.
6. Karadakov P.B., Gerratt J., Raos G., Cooper D.L., Raimondi M. J. Am. Chem. Soc. 116:1994;2075.
7. Martinez C., Cooksy A.L. J. Org. Chem. 67:2002;2295.
8. Markesbery W.R., Carney J.M. Brain Pathol. 9:1999;133-146.
9. Conquer J.A., Tierney M.C., Zecevic J., Bettger W.J., Fisher R.H. Lipids. 35:(12):2000;1305-1312.
10. Prasad M.R., Lovell M.A., Yatin M., Dhillon H., Markesbery W.R. J. Biol. Chem. 273:(22):1998;13605-13612.
11. Morrow J.D., Tapper A.R., Zackert W.E., Yang J., Sanchez S.C., Montine T.J., Roberts L.J. Adv. Exp. Med. Biol. 469:1999;343-347.
12. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, Jr., R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B. Johnson, W. Chen, M.W. Wong, J.L. Andres, C. Gonzalez, M. Head-Gordon, E.S. Replogle, J.A. Pople, GAUSSIAN 98, Revision A.6, Gaussian, Inc., Pittsburgh PA, 1998.
13. Becke A.D. J. Chem. Phys., 101:1993;5648.
14. Curtiss L.A., Raghavachari K., Redfern P.C., Rassolov V., Pople J.A. J. Chem. Phys., 109:1998;7764.
15. Baboul A.G., Curtiss L.A., Redfern P.C., Raghavachari K. J. Chem. Phys. 110:1999;7650.
16. Pople J.A., Scott A.P., Wong M.W., Radom L. Israel J. Chem. 33:1993;345.
17. Dunning T.H. J. Chem. Phys. 90:1989;1007.