Issue

Vol. 26 No. 3 (2014): Vol 26 Issue 3

Copyright (c) 2014 AJC

Creative Commons License

This work is licensed under a Creative Commons Attribution 4.0 International License.

Structural Investigation on Pharmaceutical Intermediate o-Chlorobenzoyl Chloride: A DFT Approach

https://doi.org/10.14233/ajchem.2014.15461
G. Raja
Department of Chemistry, Paavai Engineering College, Namakkal-637 018, India
K. Saravanan
Department of Chemistry, Thiruvalluvar Government Arts College, Rasipuram-637 401, India
S. Sivakumar
Department of Physics, Government Arts Collge (Autonomous), Salem-636 007, India

Corresponding Author(s) : G. Raja

genuineraja@gmail.com

Asian Journal of Chemistry, Vol. 26 No. 3 (2014): Vol 26 Issue 3

Abstract

The FT-IR and FT-Raman spectra of o-chlorobenzoyl chloride were recorded in the regions 4000-400 cm-1 and 3500-100 cm-1. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) and standard B3LYP/6-311+G** basis set combination. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field. The infrared and Raman spectra were also predicted from the calculated intensities. Comparison of simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Further, density functional theory (DFT) combined with quantum chemical calculations to determine the first-order hyperpolarizability.

Keywords

Vibrational spectra FT-IR and FT-Raman spectra DFT calculation First-order hyperpolarizability
Raja, G., Saravanan, K., & Sivakumar, S. (2014). Structural Investigation on Pharmaceutical Intermediate o-Chlorobenzoyl Chloride: A DFT Approach. Asian Journal of Chemistry, 26(3), 649–654. https://doi.org/10.14233/ajchem.2014.15461
Download Citation
Endnote/Zotero/Mendeley (RIS)
BibTeX
References
  1. W.J. Hehre, L. Random, P.V.R. Schleyer and J.A. Pople, 1986. Ab Initio Molecular Orbital Theory, Wiley, New York. P.548.
  2. C.E. Blom and C. Altona, Mol. Phys., 31, 1377 (1976); doi:10.1080/00268977600101081.
  3. C.C.J. Roothaan and M. Synek. Phys. Rev.,133, 1263 (1964).
  4. G.R. De Mare, Y.N. Panchenko and C.W. Bock, J. Phys. Chem., 98, 1416 (1994); doi:10.1021/j100056a008.
  5. G. Fogarasi and P. Pulay, in ed: J.R. Durig, Vibrational Spectra and Structure, vol. 14, Elsevier, Amsterdam, p. 125 (1985).
  6. G. Fogarasi, X. Zhou, P.W. Taylor and P. Pulay, J. Am. Chem. Soc., 114, 8191 (1992); doi:10.1021/ja00047a032.
  7. T. Ziegler, Chem. Rev., 91, 651 (1991); doi:10.1021/cr00005a001.
  8. George Socrates, 2001. Infrared and Raman Characteristic Group Frequencies -Tables and Charts (third ed.), John Wiley & Sons, Chichester.
  9. M.J. Frisch, G.W. Trucks, H.B. Schlega, G.E. Scuseria, M.A. Robb, J.R. Cheesman, V.G. Zakrzewski, J.A. Montgomery Jr., 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 and K. Morokuma, Roga, N.,Salvador, N., Dannenberg, J.J., Malick, D.K., Rabuck, A.D., Rahavachari, K., Foresman, J.B., Cioslowski, J., Ortiz, J.V., Baboul, A.G., Stefanov, B.B., Liu, G., Liashenko, A., Piskorz, P., Komaromi, I., Gomperts, R., Martin, R.L., Fox, D.J., Keith, T., Al-Laham, M.A., Penng, C.Y., Nanayakkara, A., Challa-Combe, M., Gill, P.M.W., Johnson, B., Chen, W., Wong, M.W., Andres, J.L., Gonzalez, C., Head-Gordon, M., Replogle,E.S., and Pople, J.A. 2002. Gaussian 98, Revision A 11.4, Gaussian Inc., Pittsburgh, PA.
  10. C. Lee, W. Yang and R.G. Parr, Phys. Rev. B, 37, 785 (1988); doi:10.1103/PhysRevB.37.785.
  11. A.D. Becke, J. Chem. Phys., 98, 5648 (1993); doi:10.1063/1.464913.
  12. 12. W.O. George, J.E. Goodfield and W.F. Maddams, Spectrochim. Acta A, 41, 1243 (1985); doi:10.1016/0584-8539(85)80137-9.
  13. B.A. Hess, L.J. Schaad, P. Carsky and R. Zahradnik, Chem. Rev., 86, 709 (1986); doi:10.1021/cr00074a004.
  14. P. Pulay, G. Fogarasi, G. Pongor, J.E. Boggs and A. Vargha, J. Am. Chem. Soc., 105, 7037 (1983); doi:10.1021/ja00362a005.
  15. P. Pulay, X. Zhou and G. Fogarasi, in ed: R. Fransto, NATO AS Series, Kluwer, Dordrecht, Vol. C, 406, p.99 (1993).
  16. T. Sundius, J. Mol. Struct., 218, 321 (1990); doi:10.1016/0022-2860(90)80287-T.
  17. T. Sundius, Vib. Spectrosc., 29, 89 (2002); doi:10.1016/S0924-2031(01)00189-8.
  18. T. Sundius, MOLVIB (v.7.0), Calculation of Harmonic Force Fields and Vibrational Modes of Molecules, QCPE Program No. 807 (2002).
  19. A. Frisch, A.B. Nielson and A.J. Holder, Gaussview Users Mannual, Gaussian Inc., Pittsburgh, PA (2000).
  20. V. Krishna kumar and R. John Xavier, Indian J. Pure Appl. Phys., 41, 95 (2003).
  21. B. Lakshmaiah and G. Ramana Rao, J. Raman Spectrosc., 20, 439 (1989); doi:10.1002/jrs.1250200709.
  22. J. Mohan, Organic Spectroscopy-Principles and Applications, Narosa Publishing House, New Delhi, edn 2 (2001).
  23. P.L. Polavarapu, J. Phys. Chem., 94, 8106 (1990); doi:10.1021/j100384a024.
  24. P.N. Prasad and D.J. Williams, Introduction to Nonlinear Optical Effects in Molecules and Polymers, Wiley, New York (1991).
  25. G. Rauhut and P. Pulay, J. Phys. Chem., 99, 3093 (1995); doi:10.1021/j100010a019.
  26. D.N. Sathyanarayana, Vibrational Spectroscopy-Theory and Applications, New Age International (P) Limited Publishers, New Delhi, edn 2 (2004).
  27. D.N. Shin, J.W. Hahn, K.H. Jung and T.K. Ha, J. Raman Spectrosc., 29, 245 (1998); doi:10.1002/(SICI)1097-4555(199804)29:4<245::AID-JRS220>3.0.CO;2-T.
  28. Y. Yamakita and M. Tasumi, J. Phys. Chem., 99, 8524 (1995); doi:10.1021/j100021a013.
  29. D.A. Kleinman, Phys. Rev., 126, 1977 (1962); doi:10.1103/PhysRev.126.1977.
Read More
Author biographies is not available.
Download
PDF
Statistic
Read Counter : 0 Download : 0