Title of article :
Synthesis, characterization and theoretical study of new hetarylazopyrazolone dyes and investigation of their absorption spectra
Author/Authors :
Aktan، نويسنده , , Ebru and Ertan، نويسنده , , Nermin and Uyar، نويسنده , , Tahsin، نويسنده ,
Issue Information :
روزنامه با شماره پیاپی سال 2014
Pages :
8
From page :
215
To page :
222
Abstract :
A series of hetarylazopyrazolone dyes were synthesized by coupling 1-(2-benzothiazolyl)-3-methylpyrazol-5-one with six heterocylic amines prepared in nitrosyl sulphuric acid. The dyes were characterized by spectral methods and elemental analysis. The solvatochromic properties of the dyes were investigated in various solvents. Additionally, acid–base, concentration, temperature and substituent effects on the visible absorbtion spectra were also examined. ound-state geometry of the synthesized compounds were studied by using density functional theory (DFT) calculations at the B3LYP/6-31+G(d) level of theory. The absorption spectra of the dyes are obtained by using time-dependent density functional theory (TD-DFT) method associated with the integral equation formalism polarizable continuum model (IEFPCM). Tautomerism of 1-(2-benzothiazolyl)-3-methyl-4-(2-thiazolylazo)pyrazol-5-one has been examined by means of B3LYP/6-31+G(d) method. Calculated absorption maxima are evaluated via comparison with experimental values.
Keywords :
Hetarylazopyrazolone dyes , tautomerism , substituent effect , TD-DFT/IEFPCM , Solvatochromic behaviour , DFT
Journal title :
Journal of Molecular Structure
Serial Year :
2014
Journal title :
Journal of Molecular Structure
Record number :
1975564
Link To Document :
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