Topological characteristics of electron density distribution in SSXY → XSSY (X or y = F, Cl, Br, I) isomerization reactions

Journal of Physical Chemistry A

Volumn 111, Issue 37, 2007, Pages 9093-9101

  Zeng, Yanli ^a   Meng, Lingpeng ^a   Li, Xiaoyan ^a   Zheng, Shijun ^a  

^a HEBEI NORMAL UNIVERSITY   (China)

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON TRANSITIONS; ELECTRONIC DENSITY OF STATES; EXOTHERMIC REACTIONS; ISOMERIZATION; REACTION RATES;

OPTIMIZED GEOMETRIES; REACTION PATHS; STRUCTURE TRANSITION STATE (STS);

MOLECULAR STRUCTURE;

EID: 34948860156     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp073455k     Document Type: Article

References (49)

1. Bader, R. F. W. Atoms in Molecules-A Quantum Theory; Oxford University Press:, Oxford, UK, 1990.
2. Popelier, P. Atoms in Molecules-An Introduction; UMIST: Manchester, UK, 2000.
3. Bader, R. F. W. Chem. Rev. 1991, 91, 893.
4. Bader, R. F. W.; Nguyen-Dang, T. T.; Tal, Y. J. Chem. Phys. 1979, 70, 4316.
5. TaI, Y.; Bader, R. F. W.; Nguyen-Dang, T. T. J. Chem. Phys. 1981, 74, 5162.
6. Bader, R. F. W.; Nguyen-Dang, T. T.; Tal, Y. Rep. Prog. Phys. 1981, 44, 893.
7. Bader, R. F. W.; Tang, T.-H.; Tal, Y.; Biegler-König F. W. J. Am. Chem. Soc. 1982, 104, 946.
8. Znamenskiy, V. S.; Green, M. E. J. Phys. Chem. A 2004, 108, 6543.
9. Alikhani, M. E. Chem. Phys. Lett. 1997, 277, 239.
10. Dixon, R. E.; Streitwieser, A.; Laidig, K. E.; Bader, R. F. W.; Harder, S. J. Phys. Chem. 1993, 97, 3728.
11. Zheng, S. J.; Meng, L. P.; Cai, X. H.; Xu, Z. F.; Fu, X. Y. J. Comput. Chem. 1997, 18, 1167.
12. Zeng, Y. L.; Zheng, S. J.; Meng, L. P. Inorg. Chem. 2004, 43, 5311.
13. Zeng, Y. L.; Meng, L. P.; Zheng, S. J. Acta Chim. Sin. 2001, 59, 56.
14. Haaland, A.; Shorokhov, D. J.; Tverdova, N. V. Chem. Eur. J. 2004, 10, 4416.
15. Poater, J.; Visser, R.; Sola, M.; Bickelhaupt, F. M. J. Org. Chem. 2007, 72, 1134.
16. Poater, J.; Sola, M.; Bickelhaupt, F. M. Chem. Eur. J. 2006, 12, 2889.
17. Poater, J.; Sola, M.; Bickelhaupt, F. M. Chem. Eur. J. 2006, 12, 2902.
18. Kurney, G. W.; Turnbull, K. Chem. Rev. 1982, 82, 333.
19. March, J. Advanced Organic Chemistry; Wiley-Interscience: New York, 1992; pp 597, 631, 831.
20. Grabowski, J. J.; Zhang, L. J. Am. Chem. Soc. 1989, 111, 1193.
21. Meyer, M. J. Mol. Struct. 1992, 273, 99.
22. Cao, X. Y.; Qian, X. M.; Qiao, C. H.; Wang, D. X. Chem. Phys. Lett. 1999, 299, 322.
23. Cao, X. Y.; Qiao, C. H.; Wang, D. X. Chem. Phys. Lett. 1998, 290, 405.
24. Dobado, J. A.; Martínez-García, H.; Molina, J. M.; Sundberg, M. R. J. Am. Chem. Soc. 1999, 121, 3156.
25. Steudel, R.; Drozdova, Y.; Miaskiewicz, K.; Hertwig, R. H.; Koch, W. J. Am. Chem. Soc. 1997, 119, 1990.
26. Chattaraj, P. K.; Pérez, P.; Zevallos, J.; Toro-Labbé, A. THEOCHEM 2002, 580, 171.
27. Mestres, J.; Forés, M.; Solà, M. THEOCHEM 1998, 455, 123.
28. Ball, D. W. THEOCHEM 2004, 676, 15.
29. Gerbaux, P.; Salpin, J.-Y.; Bouchouxb, G.; Flammang, R. Int. J. Mass Spectrom. 2000, 195/196, 239.
30. Jursic, B. S. J. Comput. Chem. 1996, 17, 835.
31. Bickelhaupt, F. M.; Sola, M.; Schleyer, P. v. R. J. Comput. Chem. 1995, 16, 465.
32. Kuczkowski, R. L. J. Am. Chem. Soc. 1963, 85, 3047.
33. Kuczkowski, R. L.; Wilson, E. B., Jr. J. Am. Chem. Soc. 1963, 85, 2028.
34. Solouki, B.; Bock, H. Inorg. Chem. 1977, 16, 665.
35. Kuczkowski, R. L.; Wilson, E. B., Jr. J. Am. Chem. Soc. 1964, 86, 3617.
36. Seel, F.; Budenz, R. Chem. Ber. 1965, 98, 251.
37. Davis, R. W.; Firth, S. J. Mol. Spectrosc. 1991, 145, 225.
38. Altmann, J. A.; Handy, A. C. Phys. Chem. Chem. Phys. 1999, 1, 5529.
39. Chen, W. K.; Zhang, Y. F.; Ding, K. N.; Li, Y.; Yu, W. F.; Li, J. Q. Chin. J. Inorg. Chem. 2004, 20, 824.
40. Lee, C.; Yang, W.; Parr, R. G. Phys. Rev. B 1988, 37, 785.
41. Becke, A. D. J. Chem. Phys. 1993, 98, 5648.
42. Frisch, M. J.; et al. Gaussian 98, revision A.3; Gaussian, Inc.: Pittsburgh, PA, 1998.
43. Glukhovtsev, M. N.; Pross, A.; Mcgrath, M. P.; Radom, L. J. Chem. Phys. 1995, 103, 1878.
44. Che, H. J.; Bi, H. M.; Zeng, Y. L.; Meng, L. P.; Zheng, S. J.; Chau, F.-T.; Wang, D. X. ChemPhysChem, 2003, 4, 300.
45. Ishida, K.; Morokuma, K.; Komornicki, A. J. Chem. Phys. 1977, 66, 2153.
46. Biegler-König, F. AIM 2000, version 1.0; University of Applied Science: Bielefeld, Germany, 2000.
47. Nakamoto K. Infrared and Raman Spectra of Inorganic and Coordination Compounds, 4th ed.; John Wiley & Sons: New York, 1986; p 128.
48. Gutmann V. Inorganic Chemistry; Butterworth & Co: London, UK, 1975; Series Two, Vol. 3, p 23.
49. Lide D. R. CRC Handbook of Chemistry and Physics, 81st ed.; CRC Press: Boca Raton, FL, 2000; pp 9-24.