Ab initio analysis of the effects of aqueous solvation on the resonance Raman intensities of N-methylacetamide

Journal of Physical Chemistry

Volumn 100, Issue 7, 1996, Pages 2731-2737

  Markham, Laura M ^a,b   Hudson, Bruce S ^a  

^a UNIVERSITY OF OREGON   (United States)

^b MICHIGAN STATE UNIVERSITY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

EID: 0001427432     PISSN: 00223654     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp952729d     Document Type: Article

References (58)

1. Robin, M. B., Higher Excited States of Polyatomic Molecules: Academic Press, New York, 1975; Vol. II, pp 122-146.
2. Mayne, L. C.; Ziegler, L. D.; Hudson, B. J. Phys. Chem. 1985, 89, 339.
3. Wang, Y.; Purrello, R.; Georghiou, S.; Spiro, T. G. J. Am. Chem. Soc. 1991, 113, 6368-6377.
4. (a) Dudik, J. M.; Johnson, C. R.; Asher, S. A. J. Phys. Chem. 1985, 59, 3805.
5. (b) Chen, X. G.; Asher, S. A.; Schweitzer-Stenner, R.; Mirkin, N. G.; Krimm, S. J. Am. Chem. Soc. 1995, 117, 2884.
6. Mayne, L. C.; Hudson, B. S. J. Phys. Chem. 1991, 95, 2962-2967.
7. Hudson, B. S. SPIE Proc. 1991, 1403, 27-36
8. (Proceedings of LALS'90: Laser Applications in the Life Sciences, Moscow, USSR).
9. Hudson, B. S. SPIE Proc. 1994, 2370, 152-160
10. (Proceedings of LALS'94: Laser Applications in the Life Sciences; Minsk, Belarus).
11. Markham, L. M. Thesis, University of Oregon, 1995.
12. Miyazawa, T.; Shimanouchi, S.; Mizushima, S. J. Chem. Phys. 1958, 29, 611.
13. Fillaux, F., de Loze, C. J. Chim. Phys., Phys.-Chim. Biol. 1976, 73, 1010.
14. Cutmore, E. A.; Hallam, H. E. Spectrochim. Acta 1969, 25A, 1767.
15. Filiaux, F.; Tomkinson, J. J. Chem. Phys. 1977, 26, 295.
16. (a) Filiaux, F.; Fontaine, J. P.; Baron, M.-H.; Kearsley, G. J.; Tomkinson, J., Chem. Phys. 1993, 176, 249-278.
17. (b) Filiaux, F.; Baron, M.-H.; Mayers, J.; Tomkinson, J. Chem. Phys. Lett. 1995, 240, 114.
18. (a) Jakes, J.; Krimm, S. Spectrochim. Acta A 1971, 27, 19.
19. (b) Cheam, T. C.; Krimm, S. J. Chem. Phys. 1985, 82, 1631.
20. (c) Cheam, T. C. J. Mol. Struct. (THEOCHEM) 1992, 257, 57.
21. Rey-Lafon, M.; Forel, M. T.; Garrigou-Lagrange, C. Spectrochim. Acta A 1973, 29, 611.
22. Williams, R. W.; Lowrey, A. H. J. Comput. Chem. 1991, 12, 761.
23. (b) Lowrey, A. H., J. Mol. Struct. (THEOCHEM) 1992, 253, 35.
24. (c) Lowrey, A. H.; Williams, R. W, J. Mol. Struct. (THEOCHEM) 1992, 253, 57.
25. (d) Williams, R. W. Biopolymers 1992, 92, 829.
26. Fogarasi, G.; Pulay, P. In "Vibrational Spectra and Structure", Durig, J., Ed., Elsevier: Amsterdam; Vol. 14, pp 125-219.
27. Fogarasi, G.; Pulay, P. Annu. Rev. Phys. Chem. 1984, 35, 191-213.
28. Hess, B. A.; Schaad, L. A.; Carsky, P.; Zahradnik, R. Chem. Rev. 1986, 86, 709.
29. Pulay, P.; Fogarasi, G.; Zhou, X.; Taylor, P. W. Vibr. Spectrosc. 1990, 1, 159.
30. Pulay, P. J. Mol. Struct. 1995, 347, 293-308.
31. Rauhut, G.; Pulay, P. J. Phys. Chem. 1995, 99, 3093.
32. Frisch, M. J.; Trucks, G. W.; Head-Gordon, M.; Gill, P. M. W.; Wong, M. W.; Foresman, J. B.; Johnson, B. G.; Schlegel, H. B.; Robb, M. A.; Replogle, E. S.; Gomperts, R.; Andres, J. L.; Raghavachari, K.; Binkley, J. S.; Gonzales, C.; Martin, R. L.; Fox, D. J.; Defrees, D. J.; Baker, J.; Stewart J. J. P.; Pople, J. A. GAUSSIAN 92, Rev. C; Gaussian, Inc.: Pittsburgh, PA, 1992.
33. Markham, L. M.; Mayne, L. M.; Hudson, B. S.; Zgierski, M. Z. J. Phys. Chem. 1993, 97, 10319.
34. Hudson, B.; Kohler, B. E.; Schulten, K. Excited States; E. C. Lim, editor Academic Press: New York, 1982; Vol. 6, pp 1-95.
35. Foresman, J. B.; Schlegel, H. B. NATO ASI Ser., Ser. C (1993), 406 (Recent Experimental and Computational Advances in Molecular Spectroscopy), 11-26.
36. Foresman, J. B.; Head-Gordon, M.; Pople, J. A.; Frisch, M. J. J. Phys. Chem. 1992, 96, 135-49.
37. Pullman, A.; Alagona, G.; Tomasi, J. Theor. Chim. Acta (Berlin) 1974, 33, 87.
38. Guo, H.; Karplus, M. J. Phys. Chem. 1992, 96, 7273.
39. (a) Chen, X. G.; Schweitzer-Stenner, R.; Asher, S. A.; Mirkin, N. G.; Krimm, S. J. Phys. Chem. 1995, 99, 3074-83.
40. (b) Chen, X. G.; Schweitzer-Stenner, R.; Krimm, S.; Mirkin, N. G.; Asher, S. A. J. Am. Chem. Soc. 1994, 116, 11141.
41. (c) Williams, R. W. Biopolymers 1992, 32, 829.
42. Nitzsche, L. E.; Davidson, E. R. J. Am. Chem. Soc. 1978, 100, 7201.
43. Bacelon, P.; Corset, J.; de Loze, C. J. Solid. Chem. 1982, 12, 23.
44. Sheera, J. K.; Jagodzinski, P. W. J. Raman Spectrosc. 1990, 21, 31.
45. Grygon, C. A.; Spiro, T. G. Biochemistry 1989, 28, 4397.
46. Triggs, N. E.; Valentini, J. J. J. Phys. Chem. 1991, 96, 6922.
47. Gutmann, V. Coord. Chem. Rev. 1976, 18, 225.
48. Keith, T. A.; Frisch, M. J. ACS Symp. Ser. 1994, 569, 22-35.
49. The experimental value for the dipole moment of NMA in nonpolar solvents is 3.85-4.22 D [(a) Pralat, K.; Jadzyn, J.; Balanicky, S. J. Phys. Chem. 1983, 87, 1385.
50. (b) Rodrigo, M. M.; Tarazona, M. P.; Saiz, E. J. Phys. Chem. 1986, 90, 2236.]
51. Luque, F. J.; Orozco, M. J. Org. Chem. 1993, 58, 6397. These authors obtain values of 3.91 D for the dipole moment of isolated NMA and 5.22 D in an aqueous SCRF with a 6-31G* basis set, somewhat higher than the value we obtain.
52. Pauling, L. The Nature of the Chemical Bond; (Cornell University Press: Ithaca, NY, 1960; p 281.
53. (a) Klotz, I. M.; Franzen, J. S. J. Am. Chem. Soc. 1962, 84, 3461.
54. (b) Remko, M.; Sekerka, I.; Frecer, V. Coll. Czech. Chem. Commun. 1983, 48, 3214-22.
55. (c) Schäfer, L.; Newton, S. Q.; Cao, M.; Peeters, A.; Van Alsenoy, C.; Wolinski, K.; Momany, F. A. J. Am. Chem. Soc. 1993, 115, 272.
56. Guo, H.; Karplus, M. J. Phys. Chem. 1994, 98, 7104-5.
57. Kresheck, G. C.; Klotz, I. M. Biochemistry 1969, 8, 8.
58. Klotz, I. M.; Farnham, S. B. Biochemistry 1968, 7, 3879.