http://ijopaar.com; 2017, Vol. 2(1); pp. 69-77, ISSN: 2455-474X Page | 69 Computational Study on Optoelectronically Important Novel 1,3,4-Oxadiazole Chromophore By G.H. Pujar [a] , Narahari Deshapande [b] , I.M. Khazi [b] and S.R. Inamdar* [a] a Laser Spectroscopy Programme, Department of Physics and UGC-CPEPA, Karnatak University, Dharwad 580003, India. b CPEPA, Department of Chemistry, Karnatak University, Dharwad 580003, Karnataka, India. Abstract In this work, we report on computational studies of a novel optoelectronically important chromophore 2-(4-((E)-2-(5-((E)-4-(5-(4-tert-butylphenyl)-1, 3, 4-oxadiazol-2-yl) styryl) thiophen-2-yl) vinyl)-5-(4- tert-butylphenyl) 1, 3, 4-oxadiazole (3TPO). Density functional theory (DFT) and time dependant density functional theory (TD-DFT) computations were carried out to demonstrate various intramolecular interactions that cause the stabilization of the compound leading to its optoelectronic applications. The solvation effects were tested using integral equation formalism for the polarizable continuum model (IEF-PCM) model. The highest occupied molecular orbital energy (HOMO), lowest unoccupied molecular orbital energy (LUMO), the energy gap, ground and excited state dipole moments, chemical hardness (η), softness (σ), electronegativity (χ) and chemical potential (ȝ c ) were estimated with the help of frontier molecular orbitals. It is observed that the experimental results agree well with the computed values. Keywords: DFT and TDDFT, FRET, Oxadiazole, Salvatochromism, ZnSe/ZnS QDs. 1. Introduction Oxadiazoles are class of heterocyclic aromatic chemical compound having five membered rings belonging to the azole family. The design, synthesis and development of novel organic chromophores with efficient optical and optoelectronic properties have caught peoples interest due to their significant applications in field effect transistors, organic light-emitting diodes (OLEDs), organic solid-state lasers and sensors and light emitting electrochemical cells, lasers, photodetectors etc. (Narahari et al., 2017 and references therein). In addition, these oxadiazoles have also been extensively used in pharmaceutical and medical applications (Kappor, 2012), (Shyma et al., 2013), (Liang et al., 2013 and references therein). Computational studies are the crucial ones in developing new materials as they explore the material properties. There are various computational studies and one of them is density functional theory (DFT) formalism which accurately estimates physicochemical behaviors of probes. DFT calculations have been effectively used to study the interactions between solute and solvents and estimation of electronic ground and excited state dipole moments (Tomasi et al., 2005), (Mitra et al., 2007), (Rekha et al., 2017). In the present paper, we have investigated substituted 1,3,4-oxadiazole derivative with a view to understand its solvatochromism, chemical stability and kinetics, energy gap, electron delocalization, charge distribution and its potential candidacy as an optoelectronically