The structural, electro-optical and charge transport properties of trans-3-(3,4-Dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (DMNPN) organic compound by computational methods were studied. The ground state neutral, cation and anion geometries were optimized by using density functional theory (DFT) at restricted and unrestricted B3LYP/6-31G** level of theory, respectively. The excited state geometries were optimized by applying time dependent DFT at TD-B3LYP/6-31G** level of theory. We discussed the distribution pattern of the charge densities on the highest occupied molecular orbitals (HOMOs) and lowest unoccupied molecular orbitals (LUMOs). The comprehensible intra-molecular charge transfer was observed from dimethoxyphenyl to (nitrophenyl)prop-2-enenitrile moieties both in the ground and excited states. We observed red Stokes shift from absorption to fluorescence spectra, i.e., 143 nm. On the bases of ionization potentials, electron affinities, hole and electron reorganization energies, hole and electron transfer integrals, hole and electron intrinsic mobilities the charge transport behavior of the DMNPN was studied. The total/partial densities of states and structure-property relationship were discussed intensively. The computed superior hole intrinsic mobility than the electron one revealing that DMNPN would be efficient hole transport material.

Electro-optical and charge transport properties of trans-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile: A DFT approach

251st National Meeting (2016)

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