Issue

Vol 26 No Supplementary Issue

Copyright (c) 2014 B. Atak-Bulbul*, S. Akyuz

Creative Commons License

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

ab initio Density Functional Theory Calculations on Pyridoxine and Its Water Clusters

https://doi.org/10.14233/ajchem.2014.19069
B. Atak-Bulbul*
Department of Physics, Istanbul Kultur University, Faculty of Science and Letters, Atakoy Campus, 34156 Istanbul, Turkey *Corresponding author: Fax: +90 212 4658310; Tel: +90 212 4984176; E-mail: b.atak@iku.edu.tr
S. Akyuz
Department of Physics, Istanbul Kultur University, Faculty of Science and Letters, Atakoy Campus, 34156 Istanbul, Turkey *Corresponding author: Fax: +90 212 4658310; Tel: +90 212 4984176; E-mail: b.atak@iku.edu.tr

Corresponding Author(s) : B. Atak-Bulbul*

Asian Journal of Chemistry, Vol 26 No Supplementary Issue

Abstract

The possible stable conformers of free pyridoxine molecule were searched by means of torsion potential energy surfaces scan studies through the dihedral angles, D1 (9H-8O-4C-3C), D2 (12H-10C-5C-6N), D3 (15O-14C-2C-1C) and D4 (O22-19H-3C-2C). The final geometrical parameters for the obtained stable conformers were determined by means of geometry optimization, carried out at DFT/B3LYP/6-311G++(d,p) theory level. Afterwards the possible pyridoxine-H2O clusters were formed and their energetically preferred conformations were investigated using the same method and the same level of theory. The harmonic and anharmonic vibrational wavenumbers, IR and Raman intensities of the most stable monomer and water cluster were calculated. The assignment of the vibrational modes was performed based on the potential energy distribution of the vibrational modes, calculated by using GAR2PED program. Further, HOMO-LUMO energy gap was calculated.

Keywords

ab initio Calculations Density functional theory H2O cluster Pyridoxine Vibrational spectra Vitamin B6.
Atak-Bulbul*, B., & Akyuz, S. (2014). ab initio Density Functional Theory Calculations on Pyridoxine and Its Water Clusters. Asian Journal of Chemistry, 26(27), 299–304. https://doi.org/10.14233/ajchem.2014.19069
Download Citation
Endnote/Zotero/Mendeley (RIS)
BibTeX
References
  1. G.S. Kiruba and M.W. Wong, J. Org. Chem., 68, 2874 (2003).
  2. S. Cinta, C. Morari, E. Vogel, D. Maniu, M. Aluas, T. Iliescu, O. Cozar and W. Kiefer, Vib. Spectrosc.,19, 329 (1999).
  3. M. Srivastava, P. Rani, N.P. Singh and R.A. Yadav, Spectrochim. Acta A, 120, 274 (2014).
  4. M.J. Frisch, G.W. Trucks, H.B. Schlegel, G.E. Scuseria, M.A. Robb, J.R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G.A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H.P. Hratchian, A.F. Izmaylov, J. Bloino, G. Zheng, J.L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J.A. Montgomery Jr., J.E. Peralta, F. Ogliaro, M. Bearpark, J.J. Heyd, E. Brothers, K.N. Kudin, V.N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J.C. Burant, S.S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J.M. Millam, M. Klene, J.E. Knox, J.B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R.E. Stratmann, O. Yazyev, A.J. Austin, R. Cammi, C. Pomelli, J.W. Ochterski, R.L. Martin, K. Morokuma, V.G. Zakrzewski, G.A. Voth, P. Salvador, J.J. Dannenberg, S. Dapprich, A.D. Daniels, O. Farkas, J.B. Foresman, J.V. Ortiz, J. Cioslowski and D.J. Fox, Gaussian, Inc., Wallingford CT (2009).
  5. A.D. Becke, J. Chem. Phys., 98, 5648 (1993).
  6. M.J. Frisch, J.A. Pople and J.S. Binkley, J. Chem. Phys., 80, 3265 (1984).
  7. K. Balci and S. Akyuz, Vib. Spectrosc., 48, 215 (2008).
  8. J.M.L. Martin and C. Van Alsenoy, GAR2PED: A Program to Obtain a Potential Energy Distribution from a Gaussian Archive Record, University of Antwerp, Belgium (2007).
Read More
Author biographies is not available.
Download
Statistic
Read Counter : 0