Molecular structure, NMR and vibrational spectral analysis of 2,4-difluorophenol by ab initio HF and density functional theory

Journal of Raman Spectroscopy

Volumn 40, Issue 11, 2009, Pages 1657-1663

  Subramanian, M K ^a,b   Anbarasan, P M ^a   Manimegalai, S ^a  

^a PERIYAR UNIVERSITY   (India)

^b THIRUVALLUVAR GOVERNMENT ARTS COLLEGE   (India)

Author keywords

2,4 difluorophenol; Ab initio calculations; DFT; FT IR spectra; FT Raman spectra; Vibrational analysis

Indexed keywords

CHEMICAL SHIFT; DENSITY FUNCTIONAL THEORY; GEOMETRY; QUANTUM CHEMISTRY; RAMAN SCATTERING; SPECTRUM ANALYSIS;

2,4-DIFLUOROPHENOL; AB INITIO CALCULATIONS; AB INITIO/HF; DENSITY-FUNCTIONAL-THEORY; DFT; FT-IR SPECTRUM; FT-RAMAN SPECTRUM; SPECTRA'S; VIBRATIONAL ANALYSIS; WAVE NUMBERS;

MOLECULES;

EID: 70450206218     PISSN: 03770486     EISSN: 10974555     Source Type: Journal    
DOI: 10.1002/jrs.2315     Document Type: Article

References (37)

1. S. Chakrabarti, A. I. Jaman, J. Mol. Struct. 2002, 642, 93.
2. B. S. Bahl, Arun Bahl Advanced Organic Chemistry, Revised Edition, S. Chand and Company, India, 2008.
3. W. Gerhavtz, Ullmann's Encyclopedia of Industrial Chemistry, (Sixth Edition), Wiley-VCH Publishers: USA, 2002, Vol. 8.
4. G. Varsanyi, Assignments for Vibrational Spectra of Seven Hundred Benzene Derivatives, Vols. 1 and 2, Adam Hilger, London, 1974.
5. J. C. Evans, Spectrochim. Acta A 1960, 16, 1382.
6. H. D. Bist, J. C. D. Brand, D. R. Williams, J. Mol. Spectrosc. 1967, 24, 402.
7. I. Harada, H. Takeuchi, R. J. Clark, R. E. Hester (Eds.), Spectroscopy of Biological Systems, Advances in Spectroscopy, vol.13, Wiley, Chichester, 1986, p 113.
8. R. P. Rava, T. G. Spiro, J. Am. Chem. Soc. 1984, 106, 4062.
9. C. R. Johnson, M. Ludwig, S. O'Donell, S. A. Asher, J. Am. Chem. Soc. 1984,108,5008.
10. R. A. Copeland, T. G. Siro, Biochemistry 1985, 24, 4960.
11. C. R. Johnson, M. Ludwig, S. A. Ahser, J. Am. Chem. Soc. 1986, 108, 905 & 3186.
12. H. Takeuchi, I. Harada, Spectrochim. Acta 42A 1986, 1069, 905.
13. R. J. Jakobsen, Spectrochim. Acta 1965, 21, 433.
14. N. I. Davy Dova, I. A. Zhigunova, L. A. Ignateva, M. A. Kovner, Opt. Spectrosk. 1965, 56, 1077.
15. Y. Buyukmurat, S. Akyuz, J. Mol. Struct. 2005, 744, 921.
16. R. Ditchfield, Molecular Orbital Theory of Magnetic Shielding and Magnetic Susceptibility 1972, 56, 5688.
17. K. Wolinski, J. F. Hintonand Peter Pulay, J. Am. Chem. Soc.112, 1990, 23,8251.
18. N. Azizi, A. A. Rostami, A. Godarzian, J. Phys. Soc. Japan 2005, 74, 1609.
19. M. Rohlfing, C. Leland, C. Allen, Robert. Ditchfield, J. Chem. Phys. 1984,87,9.
20. A. Frisch, A. B. Nielson, A. J. Holder, GAUSSVIEW User Manual, Gaussian Inc: Pittsburgh, PA, 2000.
21. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al- Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford, CT, 2004.
22. G. Keresztury, S. Holly, J. Varga, G. Besenyei, A. Y. Wang, J. R. Durig, Spectrochim. Acta A 1993, 49, 2007.
23. G. Keresztury, in Raman Spectroscopy: Theory in Hand book of Vibrational Spectroscopy, (Eds: Chalmers J. M., Griffith P. R., John Wiley & Sons Ltd.: New York, 2002, Eds), Vol 1.
24. A. J. Abkowicz-Bienko, D. C. Bienko, Z. Latajka, J. Phys. Chem. A 2000, 100,165. p.
25. M. Shibakami, A. Sekiya, Acta Cryst. 1994, 50C, 1152.
26. N. Sundaraganesan, B. Anand, C. Meganathan, B. Dominic Joshua, Spectrochimca Acta A 2007, 68, 561.
27. A. P. Scott, L. Radom, J. Phys. Che. 1996, 100, 16502.
28. A. J. Abkowicz Bienko, Z. Latlajka, D. C. Bienko, D. Michalska, Chem. Phys. 1999, 250, 123.
29. J. A. Pople, A. P. Scolt, M. W. Wong, L. Radom, Isr. J. Chem. 1993, 33, 345.
30. C. P. D. Dwivedi, S. N. Sharma, Ind. J. Pure Appl. Phys. 1973, 11, 447.
31. D. Becke, J. Chem. Phys. 1993, 98, 5648.
32. C. Lee, W. Yang, R. G. Parr, Phys. Rev. B 1998, 37, 785.
33. M. S. Navati, M. A. Shashindhar, Ind. J. Phys. 1994, 66B, 371.
34. http://riodbol.ibase.aist.go.jp/sdbs/(National Institute of Advanced Industrial Science and Tech), 2008.
35. H. O. Kalinowski, S. Berger, S. Brawn, Carbon-13 NMR Spectroscopy, John Wiley and Sons: Chichester, 1988.
36. K. Pihlajer, E. Kleinpeter (EDS), VCH Publishers: Deerfield Beach, 1994.
37. M. A. Palafox, Int. J. Quant. Chem. 2000, 77, 661.