Intramolecular charge-transfer state formation of 4-(N,N-dimethylamino) benzonitrile in acetonitrile solution: RISM-SCF study

Journal of Physical Chemistry A

Volumn 109, Issue 24, 2005, Pages 5445-5453

  Minezawa, Noriyuki ^a   Kato, Shigeki ^a  

^a KYOTO UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; ACETONITRILE; BENZENE; CARBON; ELECTRONIC STRUCTURE; FREE ENERGY; MOLECULAR DYNAMICS; SOLUTIONS; SOLVENTS;

ELECTRON CORRELATION EFFECT; INTRAMOLECULAR CHARGE TRANSFER; INTRAMOLECULAR TWISTING; POLAR SOLVENTS;

CHARGE TRANSFER;

EID: 22444432954     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0580064     Document Type: Article

References (48)

1. Lippert, E.; Lüder, W.; Moll, F.; Nagele, W.; Boos, H.; Prigge, H.; Seibold-Blankenstein, I. Angew. Chem. 1961, 73, 695.
2. Grabowski, Z. R.; Rotkiewicz, K.; Rettig, W. Chem. Rev. 2003, 103, 3899.
3. Lippert, E.; Rettig, W.; Bonačić-Koutecký, V.; Heisel, F.; Miehé, J. A. Adv. Chem. Phys. 1987, 68, 1.
4. Rettig, W. Angew. Chem., Int Ed. Engl. 1986, 25, 971.
5. Rotkiewicz, K.; Grellmann, K. H.; Grabowski, Z. R. Chem. Phys. Lett. 1973, 19, 315.
6. Schuddeboom, W.; Jonker, S. A.; Warman, J. M.; Leinhos, U.; Kühnle, W.; Zachariasse, K. A. J. Phys. Chem. 1992, 96, 10809.
7. Zachariasse, K. A.; Grobys, M.; von der Haar, Th.; Hebecker, A.; Il'ichev, Y. V.; Morawski, O.; Rücken, I.; Kühnle, W. J. Photochem. Photobiol., A: Chem. 1997, 105, 373.
8. (a) Sobolewski, A. L.; Domcke, W. Chem. Phys. Lett. 1996, 250, 428.
9. (b) Sobolewski, A. L.; Domcke, W. Chem. Phys. Lett. 1996, 259, 119.
10. Serrano-Andrés, L.; Merchán, M.; Roos, B. O.; Lindh, R. J. Am. Chem. Soc. 1995, 117, 3189.
11. Sobolewski, A. L.; Sudholt, W.; Domcke, W. J. Phys. Chem. A 1998, 702, 2716.
12. Parusel, A. B. J.; Rettig, W.; Sudholt, W. J. Phys. Chem. A 2002, 106, 804.
13. Dreyer, J.; Kummrow, A. J. Am. Chem. Soc. 2000, 122, 2577.
14. Parusel, A. B. J.; Köhler, G.; Grimme, S. J. Phys. Chem. A 1998, 102, 6297.
15. Parusel, A. B. J.; Köhler, G.; Nooijen, M. J. Phys. Chem. A 1999, 103, 4056.
16. Kato, S.; Amatatsu, Y. J. Chem. Phys. 1990, 92, 7241.
17. Hayashi, S.; Ando, K.; Kato, S. J. Phys. Chem. 1995, 99, 955.
18. Sudholt, W.; Staib, A.; Sobolewski, A. L.; Domcke, W. Phys. Chem. Chem. Phys. 2000, 2, 4341.
19. Gedeck, P.; Schneider, S. J. Photochem. Photobiol., A: Chem. 1997, 105, 165.
20. Gedeck, P.; Schneider, S. J. Photochem. Photobiol., A: Chem. 1999, 121, 7.
21. Mennucci, B.; Toniolo, A.; Tomasi, J. J. Am. Chem. Soc. 2000, 122, 10621.
22. Cammi, R.; Mennucci, B.; Tomasi, J. J. Phys. Chem. A 2000, 104, 5631.
23. (a) Fonseca, T.; Kim, H. J.; Hynes, J. T. J. Mol. Liq. 1994, 60, 161.
24. (b) Fonseca, T.; Kim, H. J.; Hynes, J. T. J. Photochem. Photobiol., A: Chem. 1994, 82, 67.
25. Kim, H. J.; Hynes, J. T. J. Photochem. Photobiol., A: Chem. 1997, 105, 337.
26. Nordio, P. L.; Polimeno, A.; Saielli, G. J. Photochem. Photobiol., A: Chem. 1997, 105, 269.
27. Polimeno, A.; Barbon, A.; Nordio, P. L.; Rettig, W. J. Phys. Chem. 1994, 98, 12158.
28. Tomasi, J.; Persico, M. Chem. Rev. 1994, 94, 2027.
29. Ten-no, S.; Hirata, F.; Kato, S. J. Chem. Phys. 1994, 100, 7443.
30. Sato, H.; Hirata, F.; Kato, S. J. Chem. Phys. 1996, 105, 1546.
31. Nakano, H. J. Chem. Phys. 1993, 99, 7983.
32. Dunning, T. H., Jr.; Hey, P. J. In Methods of Electronic Structure Theory; Schaefer, H. F., III, Ed.; Plenum: New York, 1977.
33. Jorgensen, W. L.; Briggs, J. M. Mol. Phys. 1988, 63, 547.
34. Cornell, W. D.; Cieplak, P.; Bayly, C. I.; Gould, I. R.; Merz, K. M., Jr.; Ferguson, D. M.; Spellmeyer, D. C.; Fox, T.; Caldwell, J. W.; Kollman, P. A. J. Am. Chem. Soc. 1995, 117, 5179.
35. Howard, A. E.; Cieplak, P.; Kollman, P. A. J. Comput. Chem. 1995, 16, 243.
36. Witek, H. A.; Choe, Y.-K.; Finley, J. P.; Hirao, K. J. Comput. Chem. 2002, 23, 957.
37. Heine, A.; Herbst-Irmer, R.; Stalke, D.; Kühnle, W.; Zachariasse, K. A. Acta Crystallogr., Sect. B 1994, 50, 363
38. We calculated the vibrational frequencies in solution by numerical differentiations of the RISM-CASSCF gradients. The resultant zero-point energies for the ground state were 115.4 and 114.7 kcal/mol at T = 0 and 90°, respectively. These values are comparable to the gas-phase results, 114.7 and 114.0 kcal/mol, respectively. These results were also true for the LE state.
39. Mackenzie, R. K.; MacNicol, D. D. Chem. Commun. 1970, 1299.
40. Singer, S. J.; Chandler, D. Mol. Phys. 1985, 55, 621.
41. Chandler, D.; Singh, Y.; Richardson, D. M. J. Chem. Phys. 1984, 81, 1975.
42. Bulliard, C.; Allan, M.; Wirtz, G.; Haselbach, E.; Zachariasse, K. A.; Detzer, N.; Grimme, S. J. Phys. Chem. A. 1999, 103, 7766.
43. Kosower, E. M.; Dodiuk, H. J. Am. Chem. Soc. 1976, 98, 924.
44. Zachariasse, K. A.; Grobys, M.; Tauer, E. Chem. Phys. Lett. 1997, 274, 372.
45. Changenet, P.; Plaza, P.; Martin, M. M.; Meyer, Y. H. J. Phys. Chem. A 1997, 107, 8186.
46. (a) Okamoto, H.; Inishi, H.; Nakamura, Y.; Kohtani, S.; Nakagaki, R. J. Phys. Chem. A 2001, 105, 4182.
47. (b) Okamoto, H. J. Phys. Chem. A 2000, 104, 4182.
48. Hicks, J.; Vandersall, M.; Babarogic, Z.; Eisenthal, K. B. Chem. Phys. Lett. 1985, 116, 18.