Experimental infrared spectra of matrix isolated complexes of HCl with 4-substituted pyridines. Evaluation of anharmonicity and matrix effects using data from ab initio calculations

Journal of Molecular Structure

Volumn 520, Issue 1-3, 2000, Pages 1-18

  Szczepaniak, K ^a   Chabrier, P ^a   Person, W B ^a   Del Bene, J E ^b  

^a Univ of Florida PO Box 117200 ^*  (United States)

^b YOUNGSTOWN STATE UNIVERSITY   (United States)

Author keywords

4 substituted pyridines; Infrared spectra; Matrix isolated complexes of HCl

Indexed keywords

ARGON; HYDROCHLORIC ACID; NITROGEN; PYRIDINE DERIVATIVE;

ARTICLE; HYDROGEN BOND; INFRARED SPECTROSCOPY; MOLECULAR DYNAMICS;

EID: 0034646210     PISSN: 00222860     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0022-2860(99)00331-2     Document Type: Article

References (54)

1. Pimentel G.C., McClellan A.L. The Hydrogen Bond. 1960;W.H. Freeman, San Francisco.
2. Schuster P., Zundel G., Sandorfy C. The Hydrogen Bond. 1976;North-Holland, Amsterdam.
3. Ratajczak H., Orville-Thomas W.J. Molecular Interactions. 1980;Wiley, Chichester, UK.
4. Huyskens P.L., Luck W.A., Zeegers-Huyskens T. Intermolecular Forces. 1991;Springer, Berlin.
5. Jeffrey G.A., Saenger W. Hydrogen Bonding in Biological Structures. 1991;Springer, Berlin.
6. Scheiner S. Hydrogen Bond. Theoretical Perspective. 1997;Oxford University Press, Oxford.
7. Del Bene J.E., Jordan M.J.T., Gill A.D., Buckingham P.M.W. Mol. Phys. 92:1997;429.
8. Del Bene J.E., Jordan M.J.T. J. Chem. Phys. 108:1998;3205.
9. Del Bene J.E., Szczepaniak K., Chabrier P., Person W.B. J. Phys. Chem. A. 101:1997;4481.
10. Szczepaniak K., Chabrier P., Person W.B., Del Bene J.E. J. Mol. Struct. 436-437:1997;367.
11. Del Bene J.E., Person W.B., Szczepaniak K. Chem. Phys. Lett. 247:1995;89.
12. Del Bene J.E., Person W.B., Szczepaniak K. Mol. Phys. 89:1996;47.
13. Barnes A.J., Szczepaniak K., Orville-Thomas W.J. J. Mol. Struct. 59:1980;39.
14. Avakyan V.G., Golitsyna T.L., Kimel'fel'd Ya.M. Zh. Strukt. Khim. 19:1978;1027.
15. Del Bene J.E., Szczepaniak K., Chabrier P., Person W.B. Chem. Phys. Lett. 264:1997;109.
16. Ault B.S., Pimentel G.C. J. Phys. Chem. 77:1973;1649.
17. Ault B.S., Steinback E., Pimentel G.C. J. Phys. Chem. 79:1975;615.
18. Johnson G.L., Andrews L. J. Am. Chem. Soc. 104:1982;3033.
19. Schriver L., Schriver A., Perchard J.P. J. Am. Chem. Soc. 105:1983;3843.
20. Barnes A.J., Beech T.R., Mielke Z. J. Chem. Soc. Faraday Trans. 2. 80:1984;455.
21. Barnes A.J., Kuzniarski J.N., Mielke Z. J. Chem. Soc. Faraday Trans. 2. 80:1984;465.
22. Barnes A.J., Wright M.P. J. Chem. Soc. Faraday Trans. 2. 82:1986;153.
23. GRAMS/32, Galactic Industries Corp. 1996.
24. SPECTRACALC, Galactic Industries Corp. 1990.
25. Pople J.A., Binkley J.S., Seeger R. Int. J. Quant. Chem. Quant. Chem. Symp. 10:1976;1.
26. Krishnan R., Pople J.A. Int. J. Quant. Chem. 14:1978;91.
27. Bartlett R.J., Silver D.M. J. Chem. Phys. 62:1975;3258.
28. Bartlett R.J., Purvis G.D. Int. J. Quant. Chem. 14:1978;561.
29. Hehre W.J., Ditchfield R., Pople J.A. J. Chem. Phys. 56:1972;2257.
30. Hariharan P.C., Pople J.A. Theor. Chim. Acta. 28:1973;213.
31. Spitznagel G.W., Clark T., Chandrasekhar J., Schleyer P.v.R. J. Comput. Chem. 3:1982;363.
32. Clark T., Chandrasekhar J., Spitznagel G.W., Schleyer P.v.R. J. Comput. Chem. 4:1983;294.
33. 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, J. Cioslowski, B.B. Stevfanov, A. Nanayakkara, M. Challacombe, 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.J.P. Stewart, M. Head-Gordon, C. Gonzalez, J.A. Pople, GAUSSIAN 94; Gaussian Inc. Pittsburgh, PA, 1995.
34. Hedberg L., Mills I. J. Mol. Spectrosc. 160:1993;117.
35. Califano S. Vibrational States. 1976;Wiley, London.
36. S. Chin, Program Pack; written on the basis of program Charly from J. Overend, Program Manual of the Molecular Spectroscopy Library, University of Minnesota, 1966.
37. K.KuBulat, W.B. Person, Program PACK 95, based on that of S. Chin (Ref. [36]). See K. KuBulat, PhD dissertation, University of Florida, 1989.
38. P. Chabrier, W.B. Person, Program XTRAPACK, based on Refs. [36,37]; See P. Chabrier, PhD dissertation, University of Florida, 1998.
39. ANIMOL 3.2. Infrared and Raman spectroscopy teaching and research tool for Windows, Innovative Software, 1996.
40. Barnes A.J. J. Mol. Struct. 100:1983;259.
41. Cooke S.A., Corlett G.K., Lister D.G., Legon A.C. J. Chem. Soc. Faraday Trans. 94:1998;837.
42. Odinokov S.E., Mashkovsky A.A., Nabiullin A.A. Spectrochim. Acta. 39A:1983;1065.
43. Glazunov V.P., Odinokov S.E. Spectrochim. Acta. 38A:(339):1982;409.
44. Foglizzo R., Novak A. J. Chim. Phys. 66:1969;1539.
45. J.E. Del Bene, M.J.T. Jordan, In preparation.
46. Kawaguchi K. J. Chem. Phys. 88:1988;4186.
47. M.E. Jacox, Vibrational and electronic energy levels of polyatomic transient molecules, J. Phys. Chem. Reference Data, No. 3, A.C.S, A.I.P. and N.S.R.D.S., 1994, and references therein.
48. Del Bene J.E., Jordan M.J.T. Spectrochim. Acta. 55A:1999;719.
49. Del Bene J.E., Jordan M.J.T. Int. Rev. Phys. Chem. 18:1999;119.
50. Somorjai R.L., Hornig D.F. J. Chem. Phys. 36:1962;1980.
51. Dunning T.H. Jr. Chem. Phys. 90:1989;1007.
52. Kendall R.A., Dunning T.H. Jr., Harrison R.H. J. Chem. Phys. 96:1992;6796.
53. Woon D.E., Dunning T.H. Jr. J. Chem. Phys. 98:1993;1358.
54. Huber K.P., Herzberg G. Constants of diatomic molecules. Molecular Spectra and Molecular Structure. IV:1978;Van Nostrand, New York.