UV photoelectron spectroscopic and computational study of 7-substituted cycloheptatrienes

Canadian Journal of Chemistry

Volumn 86, Issue 5, 2008, Pages 444-450

  Bajorek, T ^a   Werstiuk, N H ^a  

^a MCMASTER UNIVERSITY   (Canada)

Author keywords

7 substituted cycloheptatrienes; B3PW91; He(I) photoelectron spectroscopy; Spectral simulation

Indexed keywords

COMPUTATIONAL METHODS; COMPUTER SIMULATION; IONIZATION POTENTIAL; PHOTOELECTRON SPECTROSCOPY; ULTRAVIOLET SPECTROSCOPY;

7-SUBSTITUTED CYCLOHEPTATRIENES; SPECTRAL SIMULATION;

ORGANIC COMPOUNDS;

EID: 43949147197     PISSN: 00084042     EISSN: None     Source Type: Journal    
DOI: 10.1139/V08-041     Document Type: Article

References (32)

1. C. Glidewell. J. Organomet. Chem. 266, 25 (1984).
2. J.E. Weidenbomer, R.B. Larrabee, and A.L. Bednowitz. J. Am. Chem. Soc. 94, 4140 (1972).
3. R.B. Larrabee. J. Organomet. Chem. 74, 313 (1974).
4. (a) N.H. Werstiuk, J. Ma, M.A. McAllister, T.T. Tidwell, and D.-C. Zhao. J. Chem. Soc. Faraday Trans. 90, (22), 3383 (1994);
5. (b) H.M. Muchall, N.H. Werstiuk, J. Ma, T.T. Tidwell, and K. Sung. Can. J. Chem. 75, 1851 (1997);
6. (c) H.M. Muchall, N.H. Werstiuk, J.L. Pitters, and M.S. Workentin. Tetrahedron, 55, 3757 (1999);
7. (d) H.M. Muchall and N.H. Werstiuk. Can. J. Chem. 84, 1124 (2006).
8. T. Bajorek and N.H. Werstiuk. Chem. Commun. (Cambridge), 648 (2002).
9. T. Bajorek and N.H. Werstiuk. Can. J. Chem. 82, 80 (2004).
10. M.E. Casida, C. Jamorski, K.C. Casida, and D.R. Salahub. J. Chem. Phys. 108, 4439 (1998).
11. R.E. Stratmann and G.E. Scuseria. J. Chem. Phys. 109, 8218 (1998).
12. W. Von Niessen, J. Schirmer, and L.S. Cederbaum. Comput. Phys. Rep. 1, 57 (1984).
13. J.V. Ortiz. J. Chem. Phys. 89, 6348 (1988).
14. H.M. Muchall. N.H. Werstiuk, and B. Choudhury. Can. J. Chem. 76, 221 (1998).
15. (a) N.H. Werstiuk. G. Timmins, J. Ma, and T.A. Wildman. Can. J. Chem. 70, 1971 (1992);
16. (b) D. Chmielewski, N.H. Werstiuk, and T.A. Wildman. Can. J. Chem. 71, 1741 (1993).
17. A. Chrostowska, A. Dargelos, V. Lemierre, J-M. Sotiropoulos, P. Guenot, and J.-C. Guillemin. Angew. Chem. Int. Ed. 43, 873 (2004).
18. W.H. Donovan and W.E. White. J. Org. Chem. 61, 969 (1996).
19. E.L. Eliel. Stereochemistry of carbon compounds. McGraw-Hill Book Company Inc., New York. Back cover. 1962.
20. E. Honegger and E. Heilbronner. Chem. Phys. Lett. 81, 615 (1981).
21. A.D. Becke. J. Chem. Phys. 98, 5648 (1993).
22. 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, V. Bakken, 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 [computer program]. Revision C.02. Gaussian, Inc., Wallingford, Conn. 2004.
23. A. Hinchliffe. J. Mol. Struct. 55, 127 (1979)
24. WJ. Pietro, M.M. Franck W.J. Hehre, D.J. DeFrees, J.A. Pople, and J.S. Binkley. J. Am. Chem. Soc. 104, 5039 (1982).
25. C.J. Marsden and B.J. Smith. J. Mol. Struct. (Theochem.) 105, 385 (1983).
26. A. Yadav, P.R. Surjan, and R.A. Poirier. J. Mol. Struct. (Theochem.) 42, 297 (1988).
27. E. Magnusson. J. Am. Chem. Soc. 112, 7940 (1990).
28. H.M. Muchall, N.H. Werstiuk, B. Choudhury, J. Ma, J. Warkentin, and J.P. Pezacki. Can. J. Chem. 76, 238 (1998).
29. N.H. Werstiuk, H.M.Muchall, J. Ma, and M.T.H. Liu. Can. J. Chem. 76, 1162 (1998).
30. H.M. Muchall and P. Rademacher. J. Mol. Struc. 435, 157 (1997).
31. N.H. Werstiuk, D.N. Butler, and E. Shahid. Can. J. Chem. 65, 760 (1986).
32. W. von E. Doering and L.H. Knox. J. Am. Chem. Soc. 79, 352 (1957).