Next Article in Journal
Protective Effect of Encapsulation in Fermentation of Limonene-contained Media and Orange Peel Hydrolyzate
Previous Article in Journal
Hydroformylation of Cyclohexene with Carbon Dioxide and Hydrogen Using Ruthenium Carbonyl Catalyst: Influence of Pressures of Gaseous Components
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,*  and 2
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
View Full-Text   |   Download PDF [423 KB, uploaded 19 June 2014]   |  


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).

Share & Cite This Article

Further Mendeley | CiteULike
Export to BibTeX |
EndNote |
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.

View more citation formats

Related Articles

Article Metrics

For more information on the journal, click here


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