The isomers of phenalene and their singlet and triplet states: A Hartree-Fock and density functional computational investigation

Journal of Molecular Structure: THEOCHEM

Volumn 863, Issue 1-3, 2008, Pages 50-54

  Zoellner, Joan M ^a   Zoellner, Robert W ^a  

^a HUMBOLDT STATE UNIVERSITY   (United States)

Author keywords

Density functional; Hartree Fock; Isomer; Phenalene; Phenalenyl

Indexed keywords

EID: 47549094300     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2008.05.017     Document Type: Article

References (39)

1. Lock G., and Gergely G. Ber. Deutsch. Chem. Ges. 77B (1944) 461
2. Errera V.G. Gazz. Chim. Ital. 44 (1914) 18
3. Errera V.G., and Ajon G. Gazz. Chim. Ital. 44 (1914) 92
4. Koelsch C.F. J. Am. Chem. Soc. 58 (1936) 1326
5. Koelsch C.F., and Rosenwald R.H. J. Am. Chem. Soc. 59 (1937) 2166
6. Koelsch C.F., and Anthes J.A. J. Org. Chem. 6 (1941) 558
7. Boekelheide V., and Larrabee C.E. J. Am. Chem. Soc. 72 (1950) 1245
8. Lee S.J., and Cook J.M. Heterocycles 20 (1983) 87
9. Kiselev A.V., Nazarova V.I., and Shcherbakova K.D. Chromatographia 18 (1984) 183
10. Nazarova V.I., Petrova R.S., and Shcherbakova K.D. Zh. Fiz. Khim. 66 (1992) 325
11. Reid D.H. Quart. Rev. 19 (1965) 274
12. Hünig S., and Wolff E. Chimia 22 (1968) 33
13. Murata I. In: Nozoe T., Breslow R., Hafner K., Itô S., and Murata I. (Eds). Topics in Nonbenzenoid Aromatic Chemistry vol. 1 (1973), John Wiley and Sons, New York 159-190
14. Pettit R. Chem. Ind. (1956) 1306
15. Pettit R. J. Am. Chem. Soc. 82 (1960) 1972
16. Sogo P.B., Nakazaki M., and Calvin M. J. Chem. Phys. 26 (1957) 1343
17. Reid D.H. Chem. Ind. (1956) 1504
18. Reid D.H. Tetrahedron 3 (1958) 339
19. Lin S., and Boudjouk P. J. Organomet. Chem. 187 (1980) C11
20. D.J. Berg, J. Sun, B. Twamley, Chem. Commun. (Cambridge, U.K.) (2006) 4019.
21. Nakasuji K., Yamaguchi M., Murata I., Tatsumi K., and Nakamura A. Organometallics 3 (1984) 1257
22. Akhmedov N.G., Malyugina S.G., Mstislavsky V.I., Oprunenko Y.F., Roznyatovsky V.A., Ustynyuk Y.A., Batsanov A.S., and Ustynyuk N.A. Organometallics 17 (1998) 4607
23. Akhmedov N.G., Katsman E.A., Malyugina S.G., Mstislavsky V.I., Oprunenko Y.F., Roznyatovsky V.A., Ustynyuk Y.A., Batsanov A.S., and Ustynyuk N.A. Russ. Chem. Bull. (trans. Izv. Akad. Nauk, Ser. Khim.) 46 (1997) 1769
24. Oprunenko Y.F., Malyugina S.G., Babushkina O.Y., Ustynyuk Y.A., Ustynyuk N.A., and Kravtsov D.N. Metalloorg. Khim. 2 (1989) 599
25. Meltzheim B., Kilway K., Lignell M., Waegell B., and Tort F. Bull. Soc. Chim. France 133 (1996) 979
26. Zhao Y.L., Lin C.S., Zhang R.Q., and Wang R.S. J. Chem. Phys. 122 (2005) 194322/1
27. Deppmeier B.J., Driessen A.J., Hehre W.J., Johnson J.A., Klunzinger P.E., and Watanabe M. PC Spartan Pro version 1.0.8 (2001), Wavefunction, Inc., Irvine, CA
28. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, 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. Morojuma, 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. Challacomb, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, J.A. Pople, Gaussian 98W, Gaussian, Inc., Pittsburgh, PA,1998.
29. Ditchfield R., Hehre W.J., and Pople J.A. J. Chem. Phys. 54 (1971) 724
30. Heher W.J., Ditchfield R., and Pople J.A. J. Chem. Phys. 56 (1972) 2257
31. Hariharan P.C., and Pople J.A. Mol. Phys. 27 (1974) 209
32. Gordon M.S. Chem. Phys. Lett. 76 (1980) 163
33. Hariharan P.C., and Pople J.A. Theor. Chim. Acta 28 (1973) 213
34. Binning Jr. R.C., and Curtiss L.A. J. Comp. Chem. 11 (1990) 1206
35. Becke A.D. J. Chem. Phys. 98 (1993) 5648
36. Boekelheide V., and Phillips J.B. J. Am. Chem. Soc. 89 (1967) 1695
37. Phillips J.B., Molyneux R.J., Sturm E., and Boekelheide V. J. Am. Chem. Soc. 89 (1967) 1704
38. Boekelheide V., and Miyasaka T. J. Am. Chem. Soc. 89 (1967) 1709
39. Clar E., Kemp W., and Stewart D.G. Tetrahedron 3 (1958) 325