Computational vibrational study on coordinated nicotinamide

Bolukbasi O., AKYUZ S.

JOURNAL OF MOLECULAR STRUCTURE, cilt.744, ss.961-971, 2005 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 744
  • Basım Tarihi: 2005
  • Doi Numarası: 10.1016/j.molstruc.2004.11.056
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.961-971
  • İstanbul Üniversitesi Adresli: Evet

Özet

The molecular structure and vibrational spectra of zinc (II) halide complexes of nicotinamide (ZnX2(NIA)(2); X=Cl or Br; NIA= Nicotinamide) were investigated by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimisation and vibrational wavenumber calculations of zinc halide complexes of nicotinamide were carried out by using the DFT/RB3LYP level of theory with 6-31G(d,p) basis set. The calculated wavenumbers were scaled by using scaled quantum mechanical (SQM) force field method. The fundamental vibrational modes were characterised by their total energy distribution. The coordination effects on nicotinamide through the ring nitrogen were discussed. (c) 2004 Elsevier B.V. All rights reserved.