Quantum chemical study of p-toluenesulfonic acid, p-toluenesulfonate anion and the water-p-toluenesulfonic acid complex. Comparison with experimental spectroscopic data

Spectrochimica Acta - Part A: Molecular and Biomolecular Spectroscopy

Volumn 79, Issue 1, 2011, Pages 27-34

  Pejov, Ljupčo ^a   Ristova, Mirjana ^a   Šoptrajanov, Bojan ^a  

^a SS CYRIL AND METHODIUS UNIVERSITY   (Macedonia)

Author keywords

HF and DFT harmonic vibrational analysis; Hydrogen bonding; p Toluenesulfonic acid; p Toluenesulfonic acid monohydrate; p Toluenesulfonic acid water complex

Indexed keywords

ANTI-SYMMETRIC; BENDING MODES; CHARGE TRANSFER INTERACTION; CRYSTAL FIELDS; ENERGY HYPERSURFACES; GEOMETRY OPTIMIZATION; HARMONIC VIBRATIONAL ANALYSIS; HIGHER FREQUENCIES; HYDROGEN BONDING; INTERACTION ENERGIES; MULTI REFERENCE; NBO ANALYSIS; NON-EXISTENCE; OXONIUM; P-TOLUENESULFONATES; P-TOLUENESULFONIC ACID; QUANTUM CHEMICAL; QUANTUM CHEMICAL STUDIES; SPECTROSCOPIC DATA; STRETCHING MODES; VIBRATIONAL FREQUENCY SHIFT; WATER COMPLEXES;

CHARGE TRANSFER; CHEMICAL ANALYSIS; CRYSTAL STRUCTURE; HARMONIC ANALYSIS; HYDROGEN; HYDROGEN BONDS; ION EXCHANGE; IONS; MOLECULAR GRAPHICS; QUANTUM CHEMISTRY; VIBRATION ANALYSIS;

CONDUCTIVE PLASTICS;

4-TOLUENESULFONIC ACID; ANION; BENZENESULFONIC ACID DERIVATIVE; CATION; HYDRONIUM ION; TOLUENESULFONIC ACID; WATER;

ARTICLE; CHEMISTRY; COMPARATIVE STUDY; CONFORMATION; INFRARED SPECTROSCOPY; QUANTUM THEORY; THERMODYNAMICS; VIBRATION;

ANIONS; BENZENESULFONATES; MOLECULAR CONFORMATION; ONIUM COMPOUNDS; QUANTUM THEORY; SPECTROSCOPY, FOURIER TRANSFORM INFRARED; THERMODYNAMICS; VIBRATION; WATER;

EID: 79955652009     PISSN: 13861425     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.saa.2011.01.007     Document Type: Article

References (40)

1. J.O. Lundgren, and J. Willams J. Chem. Phys. 58 1973 788
2. M. Ristova, B. Šoptrajanov, and K. Stojanoski Croat. Chem. Acta 65 1992 161
3. M. Ristova, B. Šoptrajanov, and K. Stojanoski J. Mol. Struct. 293 1993 111
4. M. Ristova, and B. Šoptrajanov Contrib. Sec. Math. Tech. Sci. MANU 17 1996 85
5. T. Uno, Y. Saito, and K. Machida Bull. Chem. Soc. Jpn. 48 1975 2231
6. M. Ristova, Lj. Pejov, and B. Šoptrajanov J. Mol. Struct. 482-483 1999 647
7. Lj. Pejov, M. Ristova, Z. Zdravkovski, and B. Šoptrajanov J. Mol. Struct. 524 2000 179
8. Lj. Pejov, M. Ristova, and B. Šoptrajanov J. Mol. Struct. 555 2000 341
9. GRAMS/32 Spectral Notebase, Version 4.10 1996 Galactic Industries Corporation
10. H.B. Schlegel J. Comp. Chem. 3 1982 214
11. P. Csaszar, and P. Pulay J. Mol. Struct. (THEOCHEM) 114 1984 31
12. A.D. Becke Phys. Rev. A 38 1988 3098
13. C. Lee, W. Yang, and R.G. Parr Phys. Rev. B 37 1988 785
14. P. Hobza, J. Šponer, and T. Reschel J. Comp. Chem. 16 1995 1315
15. Lj. Pejov Chem. Phys. Lett. 339 2001 269
16. Lj. Pejov Chem. Phys. Lett. 358 2002 368
17. Lj. Pejov Int. J. Quant. Chem. 86 2002 356
18. Lj. Pejov Chem. Phys. 285 2002 177
19. L.A. Curtiss, D.J. Pochatko, A.E. Reed, and F. Weinhold J. Chem. Phys. 82 1985 2679
20. A.E. Reed, and F. Weinhold J. Chem. Phys. 83 1985 1736
21. J.P. Foster, and F. Weinhold J. Am. Chem. Soc. 102 1980 7211
22. A.E. Reed, and F. Weinhold J. Chem. Phys. 78 1983 4066
23. A.E. Reed, F. Weinhold, L.A. Curtiss, and D.J. Pochatko J. Chem. Phys. 84 1986 5687
24. A.E. Reed, R.B. Weinstock, and F. Weinhold J. Chem. Phys. 83 1985 735
25. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, V.G. Zakrzewski, J.A. Montgomery, R.E. Stratmann, J.C. Burant, S. Dapprich, J.M. Millam, A.D. Daniels, K.N. Kudin, M.C. Strain, O. Farkas, J. Tomasi, V. Barone, M. Cossi, R. Cammi, B. Mennucci, C. Pomelli, C. Adamo, S. Clifford, J. Ochterski, G.A. Petersson, P.Y. Ayala, Q. Cui, K. Morokuma, D.K. Malick, A.D. Rabuck, K. Raghavachari, J.B. Foresman, J. Cioslowski, J.V. Ortiz, B.B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. Gomperts, R.L. Martin, D.J. Fox, T. Keith, M.A. Al-Laham, C.Y. Peng, A. Nanayakkara, C. Gonzalez, M. Challacombe, P.M.W. Gill, B.G. Johnson, W. Chen, M.W. Wong, J.L. Andres, M. Head-Gordon, E.S. Replogle, and J.A. Pople Gaussian 98 (Revision A.9) 1998 Gaussian, Inc. Pittsburgh PA
26. E.D. Glendening, A.E. Reed, J.E. Carpenter, and F. Weinhold, NBO Version 3.1.
27. S.K. Arora, and M. Sundaralingam Acta Crystallogr. B27 1971 1293
28. Lj. Pejov, M. Ristova, B. Šoptrajanov, work in progress.
29. S. Scheiner Hydrogen Bonding - A Theoretical Perspective 1997 Oxford University Press Oxford
30. A.P. Scott, and L. Radom J. Phys. Chem. 100 1996 16502
31. S.P. Gejji, K. Hermansson, and J. Lindgren J. Phys. Chem. 97 1993 6986
32. S.P. Gejji, K. Hermansson, and J. Lindgren J. Phys. Chem. 97 1993 3712
33. P.E. Maslen, N.C. Handy, R.D. Amos, and D. Jayatilaka J. Chem. Phys. 97 1992 4233
34. F.R. Dollish, W.G. Fateley, and F.F. Bentley Characteristic Raman Frequencies of Organic Compounds 1974 Wiey New York 162-175
35. G. Herzberg, and Molecular Spectra Molecular Structure II. Infrared and Raman Spectra of Polyatomic Molecules 1956 Van Nostrand Princeton 116-118
36. N.C. Handy, C.W. Murray, and R.D. Amos J. Phys. Chem. 97 1993 4392
37. D. Michalska, D.C. Bienko, A.J. Abkowicz-Bienko, and Z. Latajka J. Phys. Chem. 100 1996 17786
38. H. Lampert, W. Mikenda, and A. Karpfen J. Phys. Chem. A 101 1997 2254
39. S.S. Xanteas J. Chem. Phys. 104 1996 8821
40. S.F. Boys, and F. Bernardi Mol. Phys. 19 1970 553