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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
Department of Chemistry, Faculty of Arts and Science, Mersin University, 33343-Mersin, Turkey
2
Department of Pharmaceutical Chemistry, Faculty of Pharmacy, Mersin University, 33169-Mersin, Turkey
*
Author to whom correspondence should be addressed.
Received: 29 June 2007 / Revised: 18 July 2007 / Accepted: 18 July 2007 / Published: 3 August 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
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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. Benzothiazole; Ab initio calculations; Density functional calculations; FT-IR.
This is an open access article distributed under the Creative Commons Attribution License (CC BY 3.0).

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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.

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