title: Unfolding ESIPT in Bis-2,5-(2-benzoxazolyl) Hydroquinone and 2,5-Bis(benzo[d]oxazol-2-yl)-4-methoxyphenol: a Comprehensive Computational Approach.
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.
authors.affiliation: Tinctorial Chemistry Group, Department of Dyestuff Technology, Institute of Chemical Technology, N. P. Marg, Matunga, Mumbai, Maharashtra, 400019, India.
authors.forename: Manoj M
authors.initials: MM
authors.lastname: Jadhav
authors.affiliation: Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Mauritius.
authors.forename: Lydia
authors.initials: L
authors.lastname: Rhyman
authors.affiliation: Computational Chemistry Group, Department of Chemistry, Faculty of Science, University of Mauritius, Réduit, 80837, Mauritius. ramchemi@intnet.mu.
authors.forename: Ponnadurai
authors.initials: P
authors.lastname: Ramasami
authors.affiliation: Tinctorial Chemistry Group, Department of Dyestuff Technology, Institute of Chemical Technology, N. P. Marg, Matunga, Mumbai, Maharashtra, 400019, India. nethi.sekar@gmail.com.
authors.forename: Nagaiyan
authors.initials: N
authors.lastname: Sekar
keywords: 2,5-di(benzo[d]oxazol-2-yl)-4-methoxyphenol; Bis-2,5-(2-benzoxazolyl) hydroquinone; DFT; ESIPT; TD-DFT