A Semi-Empirical and Density Functional Theory Study of 2,2 ',3,4-Tetrahydroxy-3 '-sulpho Azobenzene Derivatives and Their Zirconium Complexes

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Uysal U. D.

ASIAN JOURNAL OF CHEMISTRY, cilt.25, sa.5, ss.2783-2791, 2013 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 25 Sayı: 5
  • Basım Tarihi: 2013
  • Doi Numarası: 10.14233/ajchem.2013.13903
  • Dergi Adı: ASIAN JOURNAL OF CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.2783-2791
  • Anahtar Kelimeler: Tetrahydroxyazobenzene derivatives, Tetrahydroxyazon, Semi-empirical calculation, Theoretical calculation, PM6, Zirconium complexes, DFT, B3LYP, SPECTROPHOTOMETRIC DETERMINATION, PHOTOISOMERIZATION, LIGHT
  • Anadolu Üniversitesi Adresli: Hayır

Özet

In this study, certain theoretical properties of three tetrahydroxyazo derivatives and their zirconium complexes, such as stability, reactivity, geometry and energy have been calculated by MOPAC2009 with the PM6 method and GAUSSIAN 09 programs at the basis set B3LYP/LanL2DZ to understand the basic principles concerning their behaviour. The theoretical data was then compared with that of certain, experimental results realized earlier by our group to ascertain any possible correlation.