Ab Initio and Density Functional Study of the Resonance Raman Spectra of Methyl Red, Ethyl Red and Their Protonated Derivatives

Journal of Raman Spectroscopy

Volumn 29, Issue 6, 1998, Pages 447-462

  Bell, Stephen ^a   Bisset, Alison ^a   Dines, Trevor J ^a  

^a UNIVERSITY OF DUNDEE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

POTENTIAL ENERGY;

AB INITIO; ACID-BASE INDICATORS; DENSITY-FUNCTIONAL STUDY; ELECTRONIC ABSORPTION BANDS; ETHYL RED; LOWER ENERGIES; METHYL-RED; MOLECULAR GEOMETRIES; PROTONATED; RESONANCE RAMAN SPECTRA;

PROTONATION;

EID: 0007843559     PISSN: 03770486     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-4555(199806)29:6<447::AID-JRS265>3.0.CO;2-R     Document Type: Article

References (50)

1. J. R. Durig, G. A. Guirgis, Y. H. Kim, W. H. Yan and M. A. Qtait, J. Mol. Struct. 382, 111 (1996).
2. G. A. Guirgis, Z. N. Shens, M. A. Qtait and J. R. Durig, J. Mol. Struct. 403, 57 (1997).
3. R. M. S. Alvarez, E. H. Cutin, H. G. Mack and C. O. Della Vedova, Chem. Ber. 130, 1141 (1997).
4. L. E. Bailey, R. Navarro and A. Hernanz, Biospectroscopy 3, 47 (1997).
5. C. H. Choi and M. Kertesz, J. Phys. Chem. 100, 16530 (1996).
6. E. Gallinella and B. Cadioli, Vib. Spectrosc. 13, 163 (1997).
7. C. W. Bauschlicher, S. R. Langhoff, S. A. Sandford and D. M. Hudgins, J. Phys. Chem. A 101, 2414 (1997).
8. B. Ma, J. J. Lii, H. F. Schaefer and N. L. Allinger, J. Phys. Chem. 100, 8763 (1996).
9. S. Bell, to be published.
10. E. Cane, A. Miani, P. Palmieri, R. Tarroni and A. Trombetti, J. Chem. Phys. 106, 9004 (1997).
11. D. C. Bienko, D. Michalska, S. Roszak, W. Wojciechowski, M. J. Nowak and L. Lapinski, J. Phys. Chem. A 101, 7834 (1997).
12. C. W. Bauschlicher and S. R. Langhoff, Spectrochim. Acta, Part A 53, 1225 (1997).
13. R. E. Stratmann, J. C. Burant and G. E. Scuseria, J. Chem. Phys. 106, 10175 (1997).
14. R. G. Andersen and G. Nickless, Analyst 93, 13 (1968).
15. R. D. Lillie, H. J. Conn's Biological Stains, 9th ed. Williams and Wilkins, Baltimore (1976).
16. P. R. Carey, H. Schneider and H. J. Bernstein, Biochem. Biophys. Res. Commun. 47, 588 (1972).
17. K. Machida, B.-K. Kim, Y. Saito, K. Igarashi and T. Uno, Bull. Chem. Soc. Jpn. 48, 1394 (1975).
18. K. Machida, B.-K. Kim, Y. Saito, K. Igarashi and T. Uno, Bull. Chem. Soc. Jpn. 47, 78 (1974).
19. H. Terada, B.-K. Kim, Y. Saito and K. Machida, Spectrochim. Acta, Part A 31, 945 (1975).
20. T. Uno, B.-K. Kim, Y. Saito and K. Machida, Spectrochim. Acta, Part A 32, 1179 (1975).
21. H. Sato, S. Higuchi, N. Teramae and S. Tanaka, Chem. Lett. 299 (1979).
22. J. C. Merlin and E. W. Thomas, Spectrochim. Acta, Part A 35, 1243 (1975).
23. E. W. Thomas and J. C. Merlin, Spectrochim. Acta, Part A 35, 1251 (1975).
24. H. Lee, K. Machida, A. Kuwae and Y. Saito, J. Mol. Struct. 68, 51 (1980).
25. K. Machida, H. Lee and A. Kuwae, J. Raman Spectrosc. 9, 198 (1980).
26. J. C. Merlin, J. L. Lorriaux, A. Dupaix and E. W. Thomas, J. Raman Spectrosc. 11, 131 (1981).
27. H. Lee, K. Machida, A. Kuwae and I. Harada, J. Raman Spectrosc. 14, 126 (1983).
28. A. J. Barnes, M. A. Majid, M. A. Stuckey, P. Gregory and C. V. Stead, Spectrochim. Acta, Part A 41, 629 (1985).
29. K. Kawai, H. Masago, K. Kanamori, I. Kanesaka, I. Kasahara and K. Goto, Raman Spectrosc. 18, 205 (1987).
30. R. S. Cataliotti, S. M. Murgia, G. Paliani, A. Poletti and M. Z. Zgierski, J. Raman Spectrosc. 16, 251 (1985).
31. R. S. Cataliotti, S. M. Murgia, G. Paliani, A. Poletti and M. Z. Zgierski, J. Raman Spectrosc. 16, 258 (1985).
32. I. K. Barker, V. Fawcett and D. A. Long, J. Raman Spectrosc. 18, 71 (1987).
33. K. Machida, in Raman Spectroscopy: Sixty Years On (Vibrational Spectra and Structure, Vol. 17A), edited by J. R. Durig, p. 421. Elsevier, Amsterdam (1989).
34. A. Bisset and T. J. Dines, J. Chem. Soc., Faraday Trans. 91, 499 (1995).
35. A. Bisset and T. J. Dines, J. Raman Spectrosc. 26, 791 (1995).
36. A. Bisset and T. J. Dines, J. Raman Spectrosc. 27, 49 (1996).
37. A. Bisset and T. J. Dines, J. Chem. Soc., Faraday Trans. 93, 1629 (1997).
38. M. J. Frisch, G. W. Trucks, H. B. Schlegel, P. M. W. Gill, B. G. Johnson, M. A. Robb, J. R. Cheeseman, T. Keith, G. A. Petersson, J. A. Montgomery, K. Raghavachari, M. A. Al-Laham, V. G. Zakrzewski, J. V. Ortiz, J. B. Foresman, C. Y. Peng, P. Y. Ayala, W. Chen, M. W. Wong, J. L. Andres, E. S. Replogle, R. Gomperts, R. L. Martin, D. J. Fox, J. S. Binkley, D. J. Defrees, J. Baker, J. P. Stewart, M. Head-Gordon, C. Gonzalez and J. A. Pople, Gaussian 94, Revision B.3. Gaussian, Pittsburgh, PA (1995).
39. D. Moreiras, J. Solans, X. Solans, C. Mirauvitlles, G. German and J. P. Declercq, Cryst. Struct. Commun. 9, 921 (1980).
40. J. A. Bouwstra, A. Schouten and J. Kroon, Acta Crystallogr., Sect. C 39, 1121 (1983).
41. M. Traetteberg, I. Hilmo and K. Hagen, J. Mol. Struct. 39, 231 (1977).
42. B. Kellerer, H. H. Hacker and J. Brandmuller, Indian J. Pure Appl. Phys. 9, 903 (1971).
43. G. Fogarasi and P. Pulay, in Vibrational Spectra and Structure, edited by J. R. Durig, Vol. 14. Elsevier, Amsterdam, pp. 125-219 (1985).
44. S. Bell, G. A. Guirgis, J. Lin and J. R. Durig, J. Mol. Struct. 238, 183 (1990).
45. J. A. Schachtschneider, Vibrational Analysis of Polyatomic Molecules, Parts V and VI, Technical Report Nos 231 and 57. Shell Development, Houston, TX (1964, 1965).
46. J. R. Durig and W. Zhao, personal communication (1986).
47. D. R. Armstrong, J. Clarkson and W. E. Smith, J. Phys. Chem. 99, 17825 (1995).
48. N. Biswas and S. Umapathy, J. Phys. Chem. A 101, 5555 (1997).
49. F. R. Dollish, W. G. Fateley and F. F. Bentley, Characteristic Raman Frequencies of Organic Compounds. Wiley-Interscience, New York (1974).
50. G. Varsányi, Vibrational Spectra of Benzene Derivatives, Academic Press, New York (1969).