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

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Abstract

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.

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Acknowledgments

The Author, Manoj M. Jadhav is grateful to Department of Science and Technology (DST) and Technical Education Quality Improvement Programme (TEQIP) for financial assistance.

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Authors and Affiliations

  1. Tinctorial Chemistry Group, Department of Dyestuff Technology, Institute of Chemical Technology, N. P. Marg, Matunga, Mumbai, Maharashtra, 400019, India

    Manoj M. Jadhav & Nagaiyan Sekar

  2. Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Mauritius

    Lydia Rhyman & Ponnadurai Ramasami

Authors
  1. Manoj M. Jadhav
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  2. Lydia Rhyman
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Correspondence to Ponnadurai Ramasami or Nagaiyan Sekar.

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Jadhav, M.M., Rhyman, L., Ramasami, P. et al. Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach. J Fluoresc 26, 1295–1307 (2016). https://doi.org/10.1007/s10895-016-1816-1

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