Pseudo Jahn-Teller origin of nonplanarity and rectangular-ring structure of tetrafluorocyclobutadiene

Journal of Physical Chemistry A

Volumn 116, Issue 28, 2012, Pages 7564-7570

  Liu, Yang ^a,b   Bersuker, Isaac B ^a   Garcia Fernandez, Pablo ^c   Boggs, James E ^a  

^a UNIVERSITY OF TEXAS AT AUSTIN   (United States)

^b HARBIN INSTITUTE OF TECHNOLOGY   (China)

^c UNIVERSITY OF CANTABRIA   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; CARBON RINGS; CIS-TRANS; ENERGY PROFILE; JAHN-TELLER; PLANAR CONFIGURATIONS; RHOMBIC DISTORTIONS; SQUARE RINGS;

CALCULATIONS; CARBON; EXCITED STATES; JAHN-TELLER EFFECT; SILICON;

GEOMETRY;

CYCLOBUTANE DERIVATIVE; FLUORINATED HYDROCARBON;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; QUANTUM THEORY;

CYCLOBUTANES; HYDROCARBONS, FLUORINATED; MOLECULAR STRUCTURE; QUANTUM THEORY;

EID: 84863925310     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp3032836     Document Type: Article

References (34)

1. 4 related to tetrasilacyclobutadiene Chem. Phys. Lett. 1988, 143 (5) 421-427
2. Koseki, S.; Toyota, A. Energy Component Analysis of the Pseudo-Jahn-Teller Effect in the Ground and Electronically Excited States of the Cyclic Conjugated Hydrocarbons: Cyclobutadiene, Benzene, and Cyclooctatetraene J. Phys. Chem. A 1997, 101 (31) 5712-5718
3. Petersson, E. J.; Fanuele, J. C.; Nimlos, M. R.; Lemal, D. M.; Ellison, G. B.; Radziszewski, J. G. Nonplanarity of Tetrafluorocyclobutadiene J. Am. Chem. Soc. 1997, 119 (45) 11122-11123
4. Wiberg, K. B.; Marquez, M. Effect of Fluorine Substitution on the Energies of Small Ring Compounds J. Am. Chem. Soc. 1998, 120 (12) 2932-2938
5. - J. Chem. Phys. 2001, 115 (20) 9243-9254
6. 4 J. Phys. Chem. A 2007, 111 (4) 715-718
7. 4 J. Phys. Chem. A 2007, 111 (23) 5116-5118
8. 4'" J. Phys. Chem. A 2007, 111 (23) 5119-5121
9. Pierrefixe, S. C. A. H.; Bickelhaupt, F. M. Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings J. Phys. Chem. A 2008, 112 (50) 12816-12822
10. Nazari, F.; Doroodi, Z. The substitution effect on heavy versions of cyclobutadiene Int. J. Quantum Chem. 2010, 110 (8) 1514-1528
11. q Rings Non-Planar? Org. Lett. 2010, 12 (4) 768-771
12. Apeloig, Y. The Diamond Within a Silicon Analog of Cyclobutadiene Science 2011, 331 (6022) 1277-1278
13. Suzuki, K.; Matsuo, T.; Hashizume, D.; Fueno, H.; Tanaka, K.; Tamao, K. A Planar Rhombic Charge-Separated Tetrasilacyclobutadiene Science 2011, 331 (6022) 1306-1309
14. Bersuker, I. B., The Jahn-Teller Effect; Cambridge University Press: Cambridge, U.K., 2006.
15. Opik, U.; Pryce, M. H. L. Studies of the Jahn-Teller Effect. I. A Survey of the Static Problem Proc. R. Soc. London., A 1957, 238 (1215) 425-447
16. Longuet-Higgins, H. C. Chem. Soc. Spec. Publ. 1959, 12, 17
17. Bader, R. F. W. An interpretation of potential interaction constants in terms of low-lying excited states Mol. Phys. 1960, 3 (2) 137-151
18. Bersuker, I. B. On the origin of ferroelectricity in perovskite-type crystals Phys. Lett. 1966, 20 (6) 589-590
19. Pearson, R. G. Concerning Jahn-Teller Effects Proc. Natl. Acad. Sci. 1975, 72 (6) 2104-2106
20. Bersuker, I. B.; Gorinchoi, N. N.; Polinger, V. Z. On the origin of dynamic instability of molecular systems Theor. Chem. Acc. 1984, 66 (3) 161-172
21. Köuppel, H.; Domcke, W.; Cederbaum, L. S. Multimode Molecular Dynamics Beyond the Born-Oppenheimer Approximation Adv. Chem. Phys. 1984, 57, 59-246
22. Garcia-Fernandez, P.; Bersuker, I. B.; Boggs, J. E. Orbital disproportionation and spin crossover as a pseudo Jahn-Teller effect J. Chem. Phys. 2006, 125 (10) 104102
23. Bersuker, I. B., Recent Developments in the Jahn-Teller Effect Theory: The Hidden Jahn-Teller Effect. In Köppel, H.; Yarkony, D. R.; Barentzen, H. E. The Jahn-Teller Effect: Fundamentals and Implications for Physics and Chemistry; Springer-Verlag: Berlin Heidelberg, 2009.
24. 3 Molecule: A Seven-State Six-Mode Problem J. Chem. Theory Comput. 2009, 5 (10) 2679-2686
25. Liu, Y.; Bersuker, I. B.; Zou, W.; Boggs, J. E. Pseudo Jahn-Teller versus Renner-Teller effects in the instability of linear molecules Chem. Phys. 2010, 376 (1-3) 30-35
26. Garcia-Fernandez, P.; Liu, Y.; Bersuker, I. B.; Boggs, J. E. Pseudo Jahn-Teller origin of cis-trans and other conformational changes. The role of double bonds Phys. Chem. Chem. Phys. 2011, 13 (8) 3502-3513
27. -: Ab initio calculations and dynamics of the 1,2-hydrogen shift in vinylvinylidene J. Chem. Phys. 1995, 103 (4) 1250-1262
28. Knowles, P. J.; Werner, H.-J. Internally contracted multiconfiguration- reference configuration interaction calculations for excited states Theor. Chem. Acc. 1992, 84 (1) 95-103
29. Knowles, P. J.; Werner, H.-J. An efficient second-order MC SCF method for long configuration expansions Chem. Phys. Lett. 1985, 115 (3) 259-267
30. Werner, H.-J.; Knowles, P. J. A second order multiconfiguration SCF procedure with optimum convergence J. Chem. Phys. 1985, 82 (11) 5053-5063
31. Werner, H.-J.; Knowles, P. J.; R. Lindh; Manby, F. R.; Schütz, M., MOLPRO, version 2010.1, a package of ab initio programs; see http://www.molpro.net.
32. Dunning, T. H. Gaussian basis sets for use in correlated molecular calculations. I. The atoms boron through neon and hydrogen J. Chem. Phys. 1989, 90 (2) 1007-1023
33. Woon, D. E.; Dunning, T. H., Jr. Gaussian basis sets for use in correlated molecular calculations. III. The atoms aluminum through argon J. Chem. Phys. 1993, 98 (2) 1358-1371
34. 3F J. Chem. Phys. 2005, 123 (23) 231103