TD-DFT Investigation of 2,5-Bis(2-benzothiazolyl)hydroquinone and 2,5-Bis(benzo[d]thiazol-2-yl)-4-methoxyphenol |
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| Authors: | Manoj M. Jadhav Ibrahim A. Alswaidan Lydia Rhyman Ponnadurai Ramasami Nagaiyan Sekar |
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| Affiliation: | 1.Tinctorial Chemistry Group, Department of Dyestuff Technology,Institute of Chemical Technology,Mumbai,India;2.Department of Pharmaceutical Chemistry, College of Pharmacy,King Saud University,Riyadh,Saudi Arabia;3.Computational Chemistry Group, Department of Chemistry, Faculty of Science,University of Mauritius,Réduit,Mauritius;4.Department of Applied Chemistry,University of Johannesburg,Johannesburg,South Africa;5.Department of Chemistry,University of Johannesburg,Johannesburg,South Africa;6.Department of Chemistry, College of Science, Engineering and Technology,University of South Africa,Pretoria,South Africa |
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| Abstract: | Density functional theory (DFT) and time dependent density functional theory (TD-DFT) calculations of two excited state intramolecular proton transfer (ESIPT) molecules [2,5-bis(2-benzothiazolyl)hydroquinone and 2,5-bis(benzo[d]thiazol-2-yl)-4-methoxyphenol] were performed to study their structural and photo-physical behavior upon excitation. The most stable structure was established by optimizing all possible rotamers. The vertical excitation and emission wavelengths obtained by using TD-DFT show very good correlation with the experimental values. A correlation has been established based on the absorption values to determine the contribution of stable rotamers. |
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