Quantum chemical studies on the structures of some heterocyclic azo disperse dyes

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Tokay N., SEFEROĞLU Z., Oegretir C., Ertan N.

ARKIVOC, ss.9-20, 2008 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Basım Tarihi: 2008
  • Doi Numarası: 10.3998/ark.5550190.0009.f02
  • Dergi Adı: ARKIVOC
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.9-20
  • Anahtar Kelimeler: Heterocyclic azo disperse dye, density functional theory, TD_DFT, UV-vis spectrum, quantum chemical studies, DENSITY-FUNCTIONAL THEORY, APPROXIMATION
  • Gazi Üniversitesi Adresli: Evet

Özet

The ground-state geometries, absorption wavelengths, oscillation strengths for a series of some novel hetarylazoindole derivatives were studied with density functional theory (DFT) and time-dependent density functional theory (TD-DFT). All calculations were carried out with Gaussian03 software package. A comparison of the computed and the experimental data revealed that the most appropriate functional and basis sets are B3LYP, 6-31G(d), 6-31G(d, p), and 6-311G(d, p). An excellent agreement between the experimental and computed data for lambda(max) determinations were observed.