Quantum chemical studies on the structures of some heterocyclic azo disperse dyes
ARKIVOC, ss.9-20, 2008 (SCI-Expanded, Scopus)
- 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
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- Hacettepe 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.