Origin of the nonplanarity of tetrafluoro cyclobutadiene, C 4F4

Journal of Physical Chemistry A

Volumn 111, Issue 4, 2007, Pages 715-718

  Seal, Prasenjlt ^a   Chakrabarti, Swapan ^a  

^a UNIVERSITY OF CALCUTTA   (India)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL BONDS; COMPUTATIONAL GEOMETRY; ELECTRONS; HEURISTIC METHODS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

MOLECULAR ORBITAL ANALYSIS; NONPLANAR GEOMETRY; NUCLEUS-INDEPENDENT CHEMICAL SHIFT (NICS) VALUES; SECOND-ORDER JAHN-TELLER EFFECT (SOJTE);

AROMATIC COMPOUNDS;

EID: 33847065064     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp067828d     Document Type: Article

References (32)

1. Petersson, E. J; Fanuele, J. C.; Nimlos, M. R.; Lemal, D. M.; Ellison, G. B.; Radziszewski, J. G. J. Am. Chem. Soc. 1997, 119, 11122-11123.
2. Fattahi, A.; Lis, L.; Tian, Z. Angew. Chem., Int. Ed. 2006, 45, 4984-4988.
3. Maksić, M. E-; Vazdar, M.; Barbatti, M.; Lischka, H.; Maksi'c, Z. B. J. Chem. Phys. 2006, 125, 064310-064318.
4. Gath, S.; Gleiter, R.; Schaller, R. J.; Rominger, F. Organometallics 2004, 23, 1116-1121.
5. Kovačević, B.; Barić, D.; Maksić, Z. B.; Müller, T. J. Phys. Chem. A 2004, 108, 9126-9133.
6. Lee, V. Y.; Takanashi, K.; Matsuno, T.; Ichinohe, M.; Sekiguchi, A. J. Am. Chem. Soc. 2004, 126, 4758-4759.
7. Fattahi, A.; Lis, L.; Kass, S. R. J. Am. Chem. Soc. 2005, 127, 13065-13069.
8. (8) Balsi, M.; McKee, M. L.; Schleyer, P. v. R. J. Phys. Chem. A 2000, 104, 1246-1255.
9. (a) Maier, G.; Alzerrecca, A. Angew. Chem., Int. Ed. Engl. 1973, 12, 1015-1016.
10. (b) Masamune, S.; Nakamura, N.; Suda, M.; Ona, H. J. Am. Chem. Soc. 1973, 95, 8481-8483.
11. (a) Møller, C.; Plesset, M. S. Phys. Rev. 1934, 46, 618.
12. (b) Head-Gordon, M.; Pople, J. A.; Frisch, M. J. Chem. Phys. Lett. 1988, 153, 503.
13. Sen, S.; Seal, P.; Chakrabarti, S. Phys. Rev. B 2006, 73, 245401-245404.
14. Frisch, M. J.; et al. GAUSSIAN 03; Gaussian Inc.: Pittsburgh, PA, 2003 (see the Supporting Information for the complete reference).
15. (a) Becke, A. D. J. Chem. Phys. 1993, 98, 1372-1377.
16. (b) Lee, C.; Wang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785-789.
17. See Suppporting Information.
18. (a) Lloyd, D. J. Chem. Inf. Comput. Sci. 1996, 36, 442-447.
19. (b) Krygowski, T. M.; Cyrański, M. K.; Czarnocki, Z.; Häfelinger, G.; Katritzky, A. R. Tetrahedron 2000, 56, 1783-1796.
20. (c) Krygowski, T. M.; Cyrański, M. K. Chem. Rev. 2001, 101, 1385-1420.
21. (d) Special Issue on Aromaticity, Phys. Chem. Chem. Phys. 2004, 2.
22. (e) Lazzeretti, P. Phys. Chem. Chem. Phys. 2004, 6, 217-223.
23. (f) Santos, J. C.; Tiznado, W.; Contreras, R.; Fuentealba, P. J. Chem. Phys. 2004, 120, 1670-1673.
24. (g) Rzepa, H. S. Chem. Rev. 2005, 105, 3697-3715.
25. (h) Kertesz, M.; Choi, C. H.; Yang, S. Chem. Rev. 2005, 105, 3448-3481.
26. (i) Rehaman, A.; Datta, A.; Mallajosyula, S. S.; Pati, S. K. J. Chem. Theory Comput. 2006, 2, 30-36.
27. Shaidaei, H. F. B.; Wannere, C. S.; Corminboeuf, C.; Puchta, R.; Schleyer, P. v. R. Org. Lett. 2006, 8, 863-866.
28. (a) Takanashi, K.; Lee, V. Y.; Matsuno, T.; Ichinohe, M.; Sekiguchi, A. J. Am. Chem. Soc. 2005, 127, 5768-5769.
29. (b) Mesbah, W.; Prasang, C.; Hofmann, M.; Geiseler, G.; Massa, W.; Berndt, A. Angew. Chem., Int. Ed. 2003, 42, 1717-1719.
30. Schleyer, P. v. R.; Maerker, C.; Dransfeld, A.; Jiao, H.; Hommes, N. J. R. v E. J. Am. Chem. Soc. 1996, 118, 6317-6318.
31. Jug, K.; Hiberty, P. C.; Shaik, S. Chem. Rev. 2001, 101, 1477-1500.
32. Datta, A.; Pati, S. K. J. Chem. Theory Comput. 2005, 1, 824-826.