Int. J. Mol. Sci. 2007, 8(8), 760-776; doi:10.3390/i8080760

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

1,* email and 2email
Received: 29 June 2007; in revised form: 18 July 2007 / Accepted: 18 July 2007 / Published: 3 August 2007
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
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.
Keywords: Benzothiazole; Ab initio calculations; Density functional calculations; FT-IR.
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MDPI and ACS Style

Arslan, H.; Algül, Ö. Synthesis and Ab Initio/DFT Studies on 2-(4-methoxyphenyl)benzo[d]thiazole. Int. J. Mol. Sci. 2007, 8, 760-776.

AMA Style

Arslan H, Algül Ö. Synthesis and Ab Initio/DFT Studies on 2-(4-methoxyphenyl)benzo[d]thiazole. International Journal of Molecular Sciences. 2007; 8(8):760-776.

Chicago/Turabian Style

Arslan, Hakan; Algül, Öztekin. 2007. "Synthesis and Ab Initio/DFT Studies on 2-(4-methoxyphenyl)benzo[d]thiazole." Int. J. Mol. Sci. 8, no. 8: 760-776.

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