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

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

Hakan Arslan 1,* email and Öztekin Algül 2 email
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; in revised form: 18 July 2007 / Accepted: 18 July 2007 / Published: 3 August 2007
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
PDF Full-text Download PDF Full-Text [423 KB, uploaded 20 June 2008 16:51 CEST]
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.

Article Statistics

Click here to load and display the download statistics.

Cite This Article

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.

Int. J. Mol. Sci. EISSN 1422-0067 Published by MDPI AG, Basel, Switzerland RSS E-Mail Table of Contents Alert