ab initio density functional theory calculations on pyridoxine and its water clusters

Atak-Bulbul B., AKYÜZ S.

Asian Journal of Chemistry, cilt.26, 2014 (Scopus) identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 26
  • Basım Tarihi: 2014
  • Doi Numarası: 10.14233/ajchem.2014.19069
  • Dergi Adı: Asian Journal of Chemistry
  • Derginin Tarandığı İndeksler: Scopus
  • Anahtar Kelimeler: ab initio Calculations, Density functional theory, H2O cluster, Pyridoxine, Vibrational spectra, Vitamin B6
  • İstanbul Kültür Üniversitesi Adresli: Evet

Özet

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-H 2O 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.