Unusual electron density topology and intramolecular steric π-π interaction in 1,3,5,7-cyclooctatetraene

Chemical Physics Letters

Volumn 481, Issue 1-3, 2009, Pages 34-38

  Palusiak, Marcin ^a   Krygowski, Tadeusz M ^b  

^a UNIVERSITY OF LODZ   (Poland)

^b UNIVERSITY OF WARSAW   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

C-C BONDS; CAGE CRITICAL POINTS; CYCLOOCTATETRAENE; DELOCALIZATIONS; ELECTRON DELOCALIZATION; ELECTRON-DENSITY TOPOLOGY; ORBITALS; P-TYPE; RING TOPOLOGY; SPATIAL ARRANGEMENTS;

EQUATIONS OF STATE;

TOPOLOGY;

EID: 72049091736     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.09.037     Document Type: Article

References (31)

1. Castillo N., Matta C.F., and Boyd R.J. Chem. Phys. Lett. 409 (2005) 265
2. Becke A.D. J. Chem. Phys. 98 (1993) 5648
3. Lee C., Yang W., and Parr R.G. Phys. Rev. B 37 (1988) 785
4. Stephens P.J., Devlin F.J., Chabalowski C.F., and Frisch M.J. J. Phys. Chem. 98 (1994) 11623
5. Miehlich B., Savin A., Stoll H., and Preuss H. Chem. Phys. Lett. 157 (1989) 200
6. Peterson K.A., Woon D.E., and Dunning Jr. T.H. J. Chem. Phys. 100 (1994) 7410
7. Davidson E.R. Chem. Phys. Lett. 260 (1996) 514
8. Wilson A., van Mourik T., and Dunning Jr. T.H. J. Mol. Struct. (Theochem) 388 (1997) 339
9. Frisch M.J., et al. Gaussian 03, Revision D.01 (2004), Gaussian Inc., Wallingford, CT
10. Palusiak M., and Krygowski T.M. New J. Chem. 33 (2009) 1753
11. Bader R.F.W. Atoms in Molecules: A Quantum Theory (1990), Oxford University Press, New York
12. Biegler-König F.W., Bader R.F.W., and Tang T.H. J. Comput. Chem. 13 (1982) 317
13. Aim2000 program designed by F. Biegler-König, University of Applied Sciences, Bielefeld, Germany, 2000.
14. Hohenberg P., and Kohn W. Phys. Rev. B 136 (1964) 864
15. Kohn W., and Sham L.J. Phys. Rev. A 140 (1965) 1133
16. Parr R.G., and Yang W. Density-Functional Theory of Atoms and Molecules (1989), Oxford University Press, New York
17. te Velde G., Bickelhaupt F.M., Baerends E.J., Fonseca Guerra C., van Gisbergen S.J.A., Snijders J.G., and Ziegler T. J. Comput. Chem. 22 (2001) 931
18. Baerends E.J., Ellis D.E., and Ros P. Chem. Phys. 2 (1973) 41
19. Baerends E.J., et al. Theoretical Chemistry (2007), Vrije Universiteit, Amsterdam, The Netherlands (Computer code ADF2007.01)
20. Becke A.D. Phys. Rev. A 38 (1988) 3098
21. Perdew J.P. Phys. Rev. B 33 (1986) 8822 (Erratum: Phys. Rev. B 34 (1986) 7406)
22. Bickelhaupt F.M., Nibbering N.M.M., van Wezenbeek E.M., and Baerends E.J. J. Phys. Chem. 96 (1992) 4864
23. Bickelhaupt F.M., Diefenbach A., de Visser S.V., De Koning L.J., and Nibbering N.M.M. J. Phys. Chem. A 102 (1998) 9549
24. Sobczyk L., Grabowski S.J., and Krygowski T.M. Chem. Rev. 105 (2005) 3513
25. Grabowski S.J. Monatsch. Chem. 133 (2002) 1373
26. Palusiak M., Simon S., and Solà M. J. Org. Chem. 74 (2009) 2059
27. Palusiak M., Simon S., and Solà M. J. Org. Chem. 71 (2006) 5241
28. Palusiak M., Simon S., and Solà M. Chem. Phys. 342 (2007) 43
29. Krygowski T.M., and Zachara-Horeglad J.E. Tetrahedron 65 (2009) 2010
30. Jabłoński M., Kaczmarek A., and Sadlej A.J. J. Phys. Chem. A 110 (2006) 10890
31. Rowland R.S., and Taylor R. J. Phys. Chem. 100 (1996) 7384