Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach

The photo-physical behaviour of bis-2,5-(2-benzoxazolyl) hydroquinone and 2,5-bis (benzo[d]oxazol-2-yl)-4-methoxyphenol was studied using the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). All the possible rotamers were optimized to obtain global minimum optim...

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Bibliographic Details
Published in:Journal of fluorescence 2016-07, Vol.26 (4), p.1295-1307
Main Authors: Jadhav, Manoj M., Rhyman, Lydia, Ramasami, Ponnadurai, Sekar, Nagaiyan
Format: Article
Language:English
Subjects:
Analytical Chemistry
Biochemistry
Biological and Medical Physics
Biomedical and Life Sciences
Biomedicine
Biophysics
Biotechnology
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Summary:The photo-physical behaviour of bis-2,5-(2-benzoxazolyl) hydroquinone and 2,5-bis (benzo[d]oxazol-2-yl)-4-methoxyphenol was studied using the Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD-DFT). All the possible rotamers were optimized to obtain global minimum optimized structure. The theoretical absorption and emission values of rotamers estimated by using TD-DFT [TD-B3LYP/6–31G(d)] are in good agreement with experimental absorption and emission wavelengths. Based on the absorption values, the contribution of respective rotamer is determined theoretically.
ISSN:1053-0509
1573-4994
DOI:10.1007/s10895-016-1816-1