The molecular force field of 4-fluorostyrene: An insight into its vibrational analysis using inelastic neutron scattering, optical spectroscopies (IR/Raman) and theoretical calculations

Physical Chemistry Chemical Physics

Volumn 5, Issue 9, 2003, Pages 1760-1768

  Granadino Roldan J M ^a   Fernandez Gomez M ^a   Navarro, A ^a   Jayasooriya, U A ^b  

^a UNIVERSITY OF JAÉN   (Spain)

^b UNIVERSITY OF EAST ANGLIA   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

4 FLUOROSTYRENE; STYRENE DERIVATIVE; UNCLASSIFIED DRUG; VINYL DERIVATIVE;

AB INITIO CALCULATION; ANALYSIS; ARTICLE; CALCULATION; CHEMICAL ANALYSIS; CHEMICAL BOND; CHEMICAL STRUCTURE; COMPARATIVE STUDY; DATA ANALYSIS; DENSITY; FORCE; INFRARED RADIATION; MOLECULE; NEUTRON SCATTERING; RAMAN SPECTROMETRY; SPECTROSCOPY; STANDARD; THEORY; VIBRATION;

EID: 0038369142     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b212620f     Document Type: Article

References (49)

1. J. A. Stride, U. A. Jayasooriya and I. D. Reid, J. Phys. Chem., 2002, 106, 244.
2. J. M. Granadino-Roldán, M. Fernández-Gómez, A. Navarro, L. M. Camus and U. A. Jayasooriya, Phys. Chem. Chem. Phys., 2002, 4, 4890.
3. N. M. Lakin, G. Pietraperzia, M. Becucci and M. Coreno, J. Mol. Struct., 1997, 410-411, 59.
4. H. Suzuki, Bull. Chem. Soc. Jpn., 1960, 33, 619.
5. V. H. Grassian, E. R. Bernstein, H. V. Secor and J. I. Seeman, J. Phys. Chem., 1989, 93, 3470.
6. L. Britton, C. L. Cheng, R. J. W. Le Fèvre, L. Radom and G. L. D. Ritchie, J. Chem. Soc., 2100.
7. W. M. Ralowski, P. J. Mjöberg and S. O. Ljungren, J. Mol. Struct., 1976, 30, 1.
8. J. M. Hollas and M. Z. bin Hussein, J. Mol. Spectrosc., 1991, 145, 89.
9. T. Schaefer and R. Sebastian, Chem. Phys. Lett., 1989, 163, 212.
10. B. Singh and R. M. P. Jaiswal, Indian J. Pure Appl. Phys., 1971, 9, 199.
11. G. N. R. Tripathi, Indian J. Pure Appl. Phys., 1969, 7, 757.
12. A. Navarro, M. Fernández-Gómez, J. J. López-González, F. Partal, J. Tomkinson and G. Kearley, Neutrons and Numerical Methods, ed. M. R. Johnson, G. J. Kearley and H. G. Büttner, The American Institute of Physics, 1999, and references therein.
13. G. Fogarasi, X. Zhou, P. W. Taylor and P. Pulay, J. Am. Chem. Soc., 1992, 114, 8191.
14. G. Rauhut and P. Pulay, J. Phys. Chem., 1995, 99, 3093.
15. E. Martinez Torres, J. J. Lopez Gonzalez and M. Fernandez Gomez, J. Chem. Phys., 1999, 110, 3302.
16. J. Vazquez, J. J. Lopez Gonzalez, F. Marquez, E. Martinez Torres and J. E. Boggs, J. Phys. Chem., 2001, 105, 9354.
17. M. Frish, 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. Peterson, P. Y. Ayala, Q. Cui, K. Morokuma, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. Cioslowski, J. V. Ortiz, A. G. Baboul, 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. Johson, W. Chen, M. W. Wong, L. Andres, M. Head-Gordon, E. S. Replogle and J. A. Pople, Gaussian 98 Revision A.7, Gaussian, Inc., Pittsburgh, 1998.
18. J. Hehre, L. Radom, P. V. R. Scheleyer and J. A. Pople, Ab initio Molecular Orbital Theory, Wiley, New York, 1986.
19. D. J. Becke, Chem. Phys., 1993, 98, 5648.
20. W. Lee, Y. Yang and R. G. Parr, Phys. Rev., 1988, B37, 785.
21. B. Miehlich, A. Savin, H. Stoll and H. Preuss, Chem. Phys. Lett., 1989, 157, 200.
22. J. Perdew and Y. Yang, Phys. Rev., 1992, B45, 13 244.
23. A. J. Sadlej, Theor. Chim. Acta, 1992, 81, 339.
24. E. Martinez Torres, non-commercial programs.
25. L. Hedberg and I. M. Mills, J. Mol. Spectrosc., 1993, 160, 117.
26. G. J. Kearley, J. Chem. Soc., Faraday Trans. 2, 1984, 82, 41.
27. J. Overend and J. R. Scherer, J. Chem. Phys., 1960, 32, 1720.
28. G. Zerbi, in Vibrational Spectroscopy - Modern Trends, ed. A. J. Barnes and M. J. Orville-Thomas, Elsevier, Amsterdam, 1977, p. 264.
29. E. B. Wilson, Jr., J. C. Decius and P. C. Cross, Molecular Vibrations, McGraw-Hill, New York, 1955.
30. J. Howard, C. B. Boland and J. Tomkinson, Chem. Phys., 1983, 777, 145.
31. J. Tomkinson, M. Warner and A. D. Taylor, Mol. Phys., 1984, 51, 381.
32. R. L. Hilderbrandt, J. Mol. Spectrosc., 1972, 44, 599.
33. C. H. Choi and M. Kertesz, J. Phys. Chem., 1997, 101, 3823.
34. A. Domenicano, in Stereochemical Applications of Gas-Phase Electron Diffraction, ed. I. Hargittai and M. Hargittai, VCH Publishers, 1988, part B, p. 281.
35. J. L. Duncan, Mol. Phys., 1974, 28, 1177.
36. R. F. W. Bader, Atoms in Molecules: A quantum Theory, Oxford University Press, Oxford, 1990.
37. A. Karpfen, C. H. Choi and M. Kertesz, J. Phys. Chem., 1997, 101, 7426.
38. P. M. Viruela, R. Viruela and E. Orti, Int. J. Quatum Chem., 1998, 70, 303.
39. R. J. Meier and E. Koglin, Chem. Phys. Lett., 2000, 353, 239.
40. M. H. Gordon and J. A. Pople, J. Phys. Chem., 1992, 97, 1147.
41. R. Hargitai, P. G. Szalay, G. Pongor and G. Fogarasi, J. Mol. Struct., 1994, 306, 293.
42. G. Herzberg, Infrared and Raman Spectra, Litton Educational Publishing, Inc, New York, 1945.
43. J. F. Arenas, I. Lopez-Tocon, J. C. Otero and J. I. Marcos, J. Phys. Chem., 1995, 99, 11 392.
44. K. Kuczera and R. Czerminski, J. Mol. Struct., 1983, 105, 269.
45. K. Kuczera, J. Mol. Struct., 1987, 160, 159.
46. E. Martinez-Torres, J. Mol. Struct., 2000, 520, 53.
47. J. J. Lopez-Gonzalez, M. Fernandez-Gomez and A. Cardenete-Espinosa, Opt. Pura Apl., 1988, 21, 227.
48. L. Goodman, A. G. Ozkabak and S. N. Thakur, J. Phys. Chem., 1991, 95, 9044.
49. P. Pulay, G. Fogarasi and J. E. Boggs, J. Chem. Phys., 1981, 74, 3999.