Theoretical evaluation of medium effects on absorption maxima of molecular solutes. I. Formulation of a new method based on the self-consistent reaction field theory

Journal of Chemical Physics

Volumn 107, Issue 15, 1997, Pages 5652-5660

  Houjou, Hirohiko ^a   Sakurai, Minoru ^a   Inoue, Yoshio ^a  

^a TOKYO INSTITUTE OF TECHNOLOGY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0000994738     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.474327     Document Type: Review

References (22)

1. E. G. MacRae, J. Phys. Chem. 61, 562 (1957).
2. Y. Ooshika, J. Phys. Soc. Jpn. 9, 594 (1954).
3. See, for review, J. Tomasi and M. Persico, Chem. Rev. 94, 2027 (1994).
4. M. M. Karelson and M. C. Zerner, J. Phys. Chem. 96, 6949 (1992).
5. (a) R. Bonaccorsi, R. Cimiraglia, and J. Tomasi, J. Comput. Chem. 4, 567 (1983);
6. (b) M. A. Aguilar, F. J. Oliveres del Valle, and J. Tomasi, J. Chem. Phys. 98, 7375 (1993);
7. (c) R. Cammi and J. Tomasi, J. Comput. Chem. 16, 1449 (1995).
8. A. Klamt, J. Phys. Chem. 100, 3349 (1996).
9. T. Fox, N. Rösch, and R. J. Zauhar, J. Comput. Chem. 14, 253 (1993).
10. G. Rauhut, T. Clark, and T. Steinke, J. Am. Chem. Soc. 115, 9174 (1993).
11. F. Zuccarello, A. Raudino, and G. Buemi, Chem. Phys. 84, 209 (1984).
12. H. Hoshi, M. Sakurai, Y. Inoue, and R. Chûjô, J. Chem. Phys. 87, 1107 (1987).
13. H. Hoshi, M. Sakurai, Y. Inoue, and R. Chûjô, J. Mol. Struct. (Theochem) 180, 267 (1988).
14. (a) T. Furuki, F. Hosokawa, M. Sakurai, Y. Inoue, and R. Chûjô, J. Am. Chem. Soc. 115, 2903 (1993);
15. (b) T. Furuki, M. Sakurai, and Y. Inoue, J. Phys. Chem. 99, 12047 (1995);
16. (c) M. Sakurai, T. Furuki, and Y. Inoue, ibid. 99, 17 789 (1995).
17. (a) K. Krough-Jespersen and M. Ratner, J. Chem. Phys. 65, 1305 (1976).
18. 0 value of - 30 eV for oxygen according to (b) P. J. J. Faure, O. Chalvet, and H. H. Jaffe, J. Phys. Chem. 85, 473 (1981).
19. J. J. P. Stewart, J. Comput. Chem. 10, 209 (1989).
20. J. J. P. Stewart and J. Frank, MOPAC, version 6.01, Seilar Research Laboratory, U.S. Airforce Academy, Colorado Springs, Colorado 80840-6528, 1989.
21. T. Furuki, A. Umeda, M. Sakurai, Y. Inoue, R. Chûjô, and K. Harata, J. Comput. Chem. 15, 90 (1994).
22. E. Buncel and S. Rajagopal, J. Org. Chem. 54, 798 (1989).