Synthesis and Ab Initio/DFT Studies on 2-(4-methoxyphenyl)benzo[d]thiazole

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Arslan H., Alguel Ö.

INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, cilt.8, sa.8, ss.760-776, 2007 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 8 Sayı: 8
  • Basım Tarihi: 2007
  • Doi Numarası: 10.3390/i8080760
  • Dergi Adı: INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.760-776
  • Anahtar Kelimeler: benzothiazole, ab initio calculations, density functional calculations, FT-IR, NORMAL-COORDINATE ANALYSIS, VIBRATIONAL-SPECTRA, ANTITUMOR BENZOTHIAZOLES, SUBSTITUTED BENZENES, INFRARED-SPECTRA, IN-VITRO, BIOLOGICAL-PROPERTIES, TORSIONAL BARRIERS, FORCE-FIELDS, RAMAN
  • Erzincan Binali Yıldırım Üniversitesi Adresli: Hayır

Özet

2-aminothiophenol and 4-methoxybenzaldehyde were cyclized under microwave irridation and solvent free conditions to synthesize 2-(4-methoxyphenyl) benzo[d] thiazole. The molecular structure and vibrational frequencies of the title compound in the ground state have been investigated with ab initio (HF) and density functional theory methods (BLYP, B3LYP, B3PW91 and mPW1PW91) implementing the standard 6-311G(d, p) basis set. Comparison of the observed fundamental vibrational frequencies of title compound and calculated results by HF and DFT methods indicate that B3LYP is superior to the scaled HF approach for molecular problems.