About this Journal Submit a Manuscript Table of Contents
Advances in Physical Chemistry
Volume 2010 (2010), Article ID 787813, 5 pages
Research Article

Comparison between Investigational IR and Crystallographic Data with Computational Chemistry Tools as Validation of the Methods

1Cheminformatics division, Malabar Christian College, Calicut 673001, India
2Department of Chemistry, University of Calicut, India

Received 30 June 2009; Revised 12 December 2009; Accepted 14 March 2010

Academic Editor: Kimihiko Hirao

Copyright © 2010 U. C. Abdul Jaleel 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. E. R. Davidson, “Quantum theory of matter: introduction,” Chemical Reviews, vol. 91, p. 649, 1991. View at Scopus
  2. P.-O. Norrby, “Recipe for an organometallic force field,” in Computational Organometallic Chemistry, T. Cundari, Ed., Marcel Dekker, New York, NY, USA, 2001.
  3. B. Sreenivasulu, M. Vetrichelvan, F. Zhao, S. Gao, and J. J. Vittal, “Copper(II) complexes of schiff-base and reduced schiff-base ligands influence of weakly coordinating sulfonate groups on the structure and oxidation of 3,5-DTBC,” European Journal of Inorganic Chemistry, no. 22, pp. 4635–4645, 2005. View at Publisher · View at Google Scholar · View at Scopus
  4. K. Tatsumoto and A. E. Martell, “Pyridoxal- and metal-catalyzed β-elimination, decarboxylation, and dealdolation reactions of β-hydroxyglutamic acid,” Journal of the American Chemical Society, vol. 103, no. 20, pp. 6203–6208, 1981. View at Scopus
  5. K. Tatsumoto, A. E. Martell, and R. J. Motekaitis, “Reaction kinetics and equilibria of β-elimination of some schiff base complexes,” Journal of the American Chemical Society, vol. 103, no. 20, pp. 6197–6203, 1981. View at Scopus
  6. H. M. Dawes, J. M. Waters, and T. N. Waters, “Some observations on the structures of pyridoxal-aminoacid schiff base complexes,” Inorganica Chimica Acta, vol. 66, pp. 29–36, 1982. View at Scopus
  7. I. Bkouche-Waksman, J. M. Barbe, and Å. Kvick, “A model for vitamin B6-amino-acid-related metal complexes. Neutron diffraction study of aqua(N-salicylideneglycinato)copper(II) hemihydrate at 130 K,” Acta crystallographica Section B, vol. 44, pp. 595–601, 1988. View at Publisher · View at Google Scholar · View at Scopus
  8. R. Hamalainen, U. Turpeinen, and Å. Kvick, “Crystal Structure Communications,” Acta crystallographica Section C, vol. 41, pp. 1726–1728, 1985.
  9. “Hyperchem 8 evaluation , hyperchem,” (student licence), http://www.hyperchem.com/.
  10. J.-I. Choe, K. Kim, and S.-K. Chang, “Molecular modeling of complexation of alkyl ammonium ions by p-tert- butylcalix[4]crown-6-ether,” Bulletin of the Korean Chemical Society, vol. 21, no. 5, pp. 465–470, 2000. View at Scopus
  11. P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, “Ab Initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields,” Journal of Physical Chemistry, vol. 98, no. 45, pp. 11623–11627, 1994. View at Scopus
  12. T. Wagener, G. Franking, et al., “The accuracy of quantum chemical methods for the calculation of transition metal compounds michael diedenhofen,” in Computational Organometallic Chemistry, T. Cundari, Ed., p. 72, Marcel Dekker, New York, NY, USA, 2001.