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

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Author(s): Hakan Arslan | Öztekin Algül

Journal: International Journal of Molecular Sciences
ISSN 1422-0067

Volume: 8;
Issue: 8;
Start page: 760;
Date: 2007;
Original page

Keywords: Benzothiazole | Ab initio calculations | Density functional calculations | FT-IR.

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