Ab initio quantum chemical and experimental study of structure, harmonic vibrational frequencies and internal Ph-SO3 torsion of benzenesulfonate anion

Journal of Molecular Structure

Volumn 524, Issue 1-3, 2000, Pages 179-188

  Pejov, L ^a   Ristova, M ^a   Zdravkovski, Z ^a   Soptrajanov B ^a  

^a SS CYRIL AND METHODIUS UNIVERSITY   (Macedonia)

Author keywords

Ab initio charge distribution; Ab initio force field; Benzenesulfonate anion; FT IR spectroscopy; Internal torsion

Indexed keywords

BENZENESULFONIC ACID DERIVATIVE;

ARTICLE; CHEMICAL STRUCTURE; CONFORMATIONAL TRANSITION; FOURIER TRANSFORMATION; FREQUENCY ANALYSIS; ION EXCHANGE; NONHUMAN; QUANTUM CHEMISTRY; STRUCTURE ANALYSIS; TORSION; VIBRATION;

EID: 0034643915     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(99)00455-X     Document Type: Article

References (61)

1. Gunderman B.J., Squattrito P.J. Inorg. Chem. 33:1994;2924.
2. Couldwell C., Prout K., Robey D., Taylorand R., Rossoti F.J.C. Acta Crystallogr. B. 34:1978;1491.
3. Kosnic E., McClymont E.L., Hodder R.A., Squattrito P. Inorg. Chem. Acta. 201:1992;143.
4. Langfeldova H., Linesova M., Ambric P., Reiedlmajerova A. J. Therm. Anal. 35:1989;857.
5. Ristova M., Šoptrajanov B. J. Mol. Struct. 408/409:1997;337.
6. Uno T., Kuwae A., Saito Y., Machida K. Bull. Chem. Soc. Jpn. 48:1975;2231.
7. Ristova M., Pejov Lj., Zugic M., Šoptrajanov B. J. Mol. Struct. 482/483:1999;647.
8. Roothan C.C.J. Rev. Mod. Phys. 23:1951;69.
9. Binkley J.S., Pople J.A., Hehre W.J. J. Am. Chem. Soc. 102:1980;939.
10. Gordon M.S., Binkley J.S., Pople J.A., Pietro W.J., Hehre W.J. J. Am. Chem. Soc. 104:1982;2797.
11. Pietro W.J., Francl M.M., Hehre W.J., Defrees D.J., Pople J.A., Binkley J.S. J. Am. Chem. Soc. 104:1982;5039.
12. Dobbs K.D., Hehre W.J. J. Comp. Chem. 7:1986;359.
13. Dobbs K.D., Hehre W.J. J. Comp. Chem. 8:1987;861.
14. Dobbs K.D., Hehre W.J. J. Comp. Chem. 9:1987;880.
15. Ditchfield R., Hehre W.J., Pople J.A. J. Chem. Phys. 54:1971;724.
16. Hehre W.J., Ditchfield R., Pople J.A. J. Chem. Phys. 56:1972;2257.
17. Hariharan P.C., Pople J.A. Mol. Phys. 27:1974;209.
18. Gordon M.S. Chem. Phys. Lett. 76:1980;163.
19. Hariharan P.C., Pople J.A. Theor. Chim. Acta. 28:1973;213.
20. Clark T., Chandrasekhar J., Spitznagel G.W., Schleyer P.V.R. J. Comp. Chem. 4:1983;294.
21. Schlegel H.B. J. Comp. Chem. 3:1982;214.
22. M.J. Frisch, G.W. Trucks, H.B. Schlegel, P.M.W. Gill, B.G. Johnson, M.A. Robb, J.R. Cheeseman, T.A. 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, 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, J.A. Pople, GAUSSIAN 94 (Revision B.3), Gaussian, Inc., Pittsburgh, PA, 1995.
23. Kosnic E.J., McClymond E.L., Hodder R.A., Squattrito P.J. Inorg. Chim. Acta. 244:1996;233.
24. Parr R.G., Yang Y. Density-Functional Theory of Atoms and Molecules. 1989;Oxford University Press, Oxford.
25. Boese R., Hanmann T., Stellberg P. Adv. Mol. Struct. Res. 1:1995;201.
26. Becke A.D. J. Chem. Phys. 98:1993;5648.
27. Lee C., Yang W., Parr R.G. Phys. Rev. B. 37:1988;785.
28. Miehlich B., Savin A., Stoll H., Preuss H. Chem. Phys. Lett. 157:1989;200.
29. Becke A.D. Phys. Rev. A. 38:1988;3098.
30. Lj. Pejov, M. Ristova, B. Šoptrajanov, submitted to J. Mol. Struct.
31. Pejov Lj., Stefov V., Šoptrajanov B. Vib. Spectrosc. 19:1999;435.
32. Durig J.R., Lee M.J., Badawi H.M., Sullivan J.F., Durig D.I. J. Mol. Struct. 266:1992;59.
33. Binev I.G. Spectrochim. Acta. 53A:1997;1795.
34. Binev I.G., Binev Y.I. J. Mol. Struct. 435:1997;235.
35. Binev I.G., Stamboliyska B.A., Binev Y.I. J. Mol. Struct. 378:1996;189.
36. Gejji S.P., Hermansson K., Lindgren J. J. Phys. Chem. 97:1993;6986.
37. Gejji S.P., Hermansson K., Lindgren J. J. Phys. Chem. 97:1993;3712.
38. Maslen P.E., Handy N.C., Amos R.D., Jayatilaka D. J. Chem. Phys. 97:1992;4233.
39. Dollish F.R., Fateley W.G., Bentley F.F. Characteristic Raman Frequencies of Organic Compounds. 1974;162-175 Wiley, New York.
40. Herzberg G. Molecular Spectra and Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules. 1956;116-118 Van Nostrand, Princeton.
41. Handy N.C., Murray C.W., Amos R.D. J. Phys. Chem. 97:1993;4392.
42. Michalska D., Bienko D.C., Abkowicz-Bienko A.J., Latajka Z. J. Phys. Chem. 100:1996;17786.
43. Lampert H., Mikenda W., Karpfen A. J. Phys. Chem. A. 101:1997;2254.
44. Kueih-Tzu L., Weinhold F., Weisshaar J.C. J. Chem. Phys. 102:1995;6787.
45. Kueih-Tzu L., Weisshaar J.C. J. Chem. Phys. 99:1993;4247.
46. Anastasakos L., Wildman T.A. J. Chem. Phys. 99:1993;9453.
47. Cavagnat D., Brom H., Nugteren P.R. J. Chem. Phys. 87:1987;801.
48. Prager M., Monkenbusch M., Ibberson R.M., David W.I.F., Cavagnat D. J. Chem. Phys. 98:1993;5653.
49. Blank H., Kearley G.J. J. Chem. Phys. 87:1987;6809.
50. Connor J.N.L., Uzer T., Marcus R.A. J. Chem. Phys. 80:1984;5095.
51. Greiner W. Quantum Mechanics. 2 :1994;249-252 Springer, Berlin.
52. Takazawa K., Fujii M., Ito M. J. Chem. Phys. 99:1993;3205.
53. Lj. Pejov, M. Trpkovska, B. Šoptrajanov, Spectrosc. Lett. (in press).
54. B. Šoptrajanov, Lj. Pejov, M. Trpkovska, in preparation.
55. Hehre W.J., Radom L., Schleyer P.R., Pople J.A. Ab Initio Molecular Orbital Theory. 1986;324 Wiley, New York.
56. Mulliken R.S. J. Chem. Phys. 23:1955;1833.
57. Besler B.H., Merz K.M. Jr., Kollman P.A. J. Comp. Chem. 11:1990;431.
58. Singh U.C., Kollman P.A. J. Comp. Chem. 5:1984;129.
59. Chirlian L.E., Francl M.M. J. Comp. Chem. 8:1987;894.
60. Breneman C.M., Wiberg K.B. J. Comp. Chem. 11:1990;361.
61. Reed A.E., Weinstock R.B., Weinhold F. J. Chem. Phys. 83:1985;735.