Synthesis, spectral properties and DFT/TDDFT study on novel methyl heteroazulene derivative

doi:10.1016/j.dyepig.2011.07.014

Synthesis, spectral properties and DFT/TDDFT study on novel methyl heteroazulene derivative

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Synthesis, spectral properties and DFT/TDDFT study on novel methyl heteroazulene derivative

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punktacja MEiN [2012 A]: 45

title:	Synthesis, spectral properties and DFT/TDDFT study on novel methyl heteroazulene derivative
author:	Gąsiorski Paweł, Danel Krzysztof S., Matusiewicz Marek, Uchacz Tomasz , Kityk Andriy V.
journal title:	Dyes and Pigments
volume:	93
issue:	1-3
date of publication :	2012
pages:	1538-1543
ISSN:	0143-7208
eISSN:	1873-3743
DOI:	10.1016/j.dyepig.2011.07.014
language:	English
journal language:	English
abstract in English:	Paper introduces new heteroazulene derivative, 10-methoxy-6-methyl-6 H -5,6,7-triazadibenzo[ f,h ] naphtho[3,2,1- cd ]azulene (MMTNA), including chemical aspects of its synthesis likewise optical absorption and fl uorescence spectra measured in several organic solvents of different polarity. The obtained experimental results are subjected to the quantum-chemical analysis based on DFT/TDDFT/PCM calculations at the B3LYP/6-31 þ G(d,p) level of theory. MMTNA demonstrates insigni fi cant sol- vatochromism of both fi rst absorption and fl uorescence bands caused mainly by a weakly polar feature of its ground and lowest excited states. Despite this the emission bands appears to be considerably red shifted with respect to relevant fi rst absorption bands resulting thus to a substantial Stokes shift. Its origin is dominated by the conformational relaxation in the excited state whereas the solvent relaxation has practically no in fl uence on the emission spectra. Low sensitivity to the host environment makes MMTNA dye perspective for a number of applications, particularly in those cases when a high stability of the emission wavelength (color) is demanded.
keywords in English:	optical absorption spectra, polarizable continuum model (PCM), fluorescence spectra, solvatochromism, DFT and TDDFT calculations, annulated heteroazulene dyes
departmental parameterization:	45
affiliation:	Wydział Chemii : Zakład Chemii Fizycznej i Elektrochemii
type:	journal article
subtype:	academic paper

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