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In current work we have investigated the charge transport and Non-Linear Optical (NLO) characteristics of oxancirculenes. Density functional theory (DFT) and Time dependent density functional theory (TD-DFT) is used to examine optoelectronic and NLO characteristics. TD-DFT calculations are utilized to simulate absorption energies. Ionization potential (I.P.), electron affinity (E.A.), Highest occupied molecular orbital (HOMO), Lowest unoccupied molecular orbital (LUMO), Frontier molecular orbitals (FMOs) and HOMO-LUMO gap (HLG) are calculated. Nuclear independent chemical shift (NICS) values are calculated to find aromatic behavior and stability of oxancirculenes. Along with first and 2nd hyperpolarizabilities, optoelectronic properties are also reported for the designed compounds.
Chetti et al. (Tue,) studied this question.