Table of Contents
Journal of Theoretical Chemistry
Volume 2014, Article ID 125841, 10 pages
http://dx.doi.org/10.1155/2014/125841
Research Article

Normal Modes, Molecular Orbitals and Thermochemical Analyses of 2,4 and 3,4 Dichloro Substituted Phenyl-N-(1,3-thiazol-2-yl)acetamides: DFT Study and FTIR Spectra

1Department of Physics, University of Lucknow, Lucknow, Uttar Pradesh 226007, India
2Department of Studies in Chemistry, Mangalore University, Mangalagangotri, Karnataka State 574199, India
3Department of Chemistry, P. A. College of Engineering, Mangalore, Karnataka State 574153, India

Received 12 September 2013; Accepted 2 December 2013; Published 29 January 2014

Academic Editor: G. Narahari Sastry

Copyright © 2014 Ambrish K. Srivastava et al. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

Linked References

  1. W. N. Wu, F. X. Cheng, L. Yan, and N. Tang, “Synthesis, characterization and fluorescent properties of lanthanide complexes with two aryl amide ligands,” Journal of Coordination Chemistry, vol. 61, pp. 2207–2215, 2008. View at Publisher · View at Google Scholar
  2. B. C. C. Cantello, M. A. Cawthorne, G. P. Cottam et al., “[[ω-(heterocyclylamino)alkoxy]benzyl]-2,4-thiazolidinediones as potent antihyperglycemic agents,” Journal of Medicinal Chemistry, vol. 37, no. 23, pp. 3977–3985, 1994. View at Google Scholar · View at Scopus
  3. G. Kucukguzel, A. Kocatepe, E. D. Clercq, F. Sahin, and M. Gulluce, “Synthesis and biological activity of 4-thiazolidinones, thiosemicarbazides derived from diflunisal hydrazide,” European Journal of Medicinal Chemistry, vol. 41, no. 3, pp. 353–359, 2006. View at Publisher · View at Google Scholar
  4. J. Quiroga, P. Hernandez, B. R. Insuassty et al., “Control of the reaction between 2-aminobenzothiazoles and Mannich bases. Synthesis of pyrido[2,1-b][1,3]benzothiazoles versus [1,3]benzothiazolo[2,3-b]quinazolines,” Journal of the Chemical Society, Perkin Transactions, vol. 1, pp. 555–559, 2002. View at Publisher · View at Google Scholar
  5. I. Hutchinson, S. A. Jennings, B. R. Vishnuvajjala, A. D. Westwell, and M. F. G. Stevens, “Antitumor benzothiazoles. 16. Synthesis and pharmaceutical properties of antitumor 2-(4-aminophenyl)benzothiazole amino acid prodrugs,” Journal of Medicinal Chemistry, vol. 45, no. 3, pp. 744–747, 2002. View at Publisher · View at Google Scholar · View at Scopus
  6. A. K. Pandey, S. A. Siddiqui, A. Dwivedi, N. Misra, and K. Raj, “Density functional theory study on the molecular structure of loganin,” Spectroscopy, vol. 25, no. 6, pp. 287–302, 2011. View at Publisher · View at Google Scholar · View at Scopus
  7. A. Dwivedi, A. K. Pandey, and N. Misra, “Vibrational analysis and electronic properties of 2-Decenoic acid and its derivative by first principles,” Spectroscopy, vol. 26, no. 6, pp. 367–385, 2011. View at Publisher · View at Google Scholar · View at Scopus
  8. M. Oftadeh, N. M. Mahani, and M. Hamadanian, “Density Functional Theory Study of the Local Molecular Properties of Acetamide Derivatives as Anti-HIV Drugs,” Research in Pharmaceutical Sciences, vol. 8, pp. 285–297, 2013. View at Google Scholar
  9. M. J. Frisch, G. W. Trucks, H. B. Schlegel et al., Gaussian 09, Revision B.1, Gaussian, Wallingford, UK, 2010.
  10. Chem3D Ultra, “version 8.0.3,” 2003, http://www.cambridgesoft.com.
  11. E. Taşal, İ. Sıdıra, Y. Gülseven, C. Öğretir, and T. Önkol, “Vibrational spectra and molecular structure of 3-(piperidine-1-yl-methyl)-1,3-benzoxazol-2(3H)-one molecule by density functional theory and Hartree-Fock calculations,” Journal of Molecular Structure, vol. 923, pp. 141–152, 2009. View at Publisher · View at Google Scholar
  12. M. A. Palafox and V. K. Rastogi, “Quantum chemical predictions of the vibrational spectra of polyatomic molecules. The uracil molecule and two derivatives,” Spectrochimica Acta A, vol. 58, no. 3, pp. 411–440, 2002. View at Publisher · View at Google Scholar · View at Scopus
  13. M. A. Palafox, “Scaling factors for the prediction of vibrational spectra. I. Benzene molecule,” International Journal of Quantum Chemistry, vol. 77, no. 3, pp. 661–684, 2000. View at Google Scholar · View at Scopus
  14. M. A. Palafox, J. L. Núez, and M. Gil, “Accurate scaling of the vibrational spectra of aniline and several derivatives,” Journal of Molecular Structure, vol. 593, pp. 101–131, 2002. View at Publisher · View at Google Scholar · View at Scopus
  15. P. S. Nayak, B. Narayana, H. S. Yathirajan, J. P. Jasinski, J. Ray, and R. J. Butcher, “2-(2,4-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide,” Acta Crystallographica E, vol. 69, pp. o656–o657, 2013. View at Publisher · View at Google Scholar
  16. P. S. Nayak, B. Narayana, H. S. Yathirajan, J. P. Jasinski, J. Ray, and R. J. Butcher, “2-(3,4-Dichlorophenyl)-N-(1,3-thiazol-2-yl)acetamide,” Acta Crystallographica E, vol. 69, pp. o645–o646, 2013. View at Publisher · View at Google Scholar
  17. A. Kovacs and I. Hargittai, “Theoretical investigation of the additivity of structural substituent effects in benzene derivatives,” Structural Chemistry, vol. 11, no. 2-3, pp. 193–201, 2000. View at Publisher · View at Google Scholar
  18. V. K. Rastogi, M. A. Palafox, R. P. Tanwar, and L. Mittal, “3,5-difluorobenzonitrile: ab initio calculations, FTIR and Raman spectra,” Spectrochimica Acta A, vol. 58, no. 9, pp. 1987–2004, 2002. View at Publisher · View at Google Scholar · View at Scopus
  19. A. J. Barnes, M. A. Majid, M. A. Stuckey, P. Gregory, and C. V. Stead, “The resonance Raman spectra of Orange II and Para Red: molecular structure and vibrational assignment,” Spectrochimica Acta A, vol. 41, no. 4, pp. 629–635, 1985. View at Google Scholar · View at Scopus
  20. A. Taurins, J. G. E. Fenyes, and R. N. Jones, “Thiazoles: iii. Infrared spectra of methylthiazoles,” Canadian Journal of Chemistry, vol. 35, no. 5, pp. 423–427, 1957. View at Publisher · View at Google Scholar
  21. M. Silverstein, G. C. Basseler, and C. Morill, Spectrometric Identification of Organic Compounds, John Wiley & Sons, New York, NY, USA, 1981.