Ramle, Abdul Q.Karakas, AsliArof, Abdul K. M.Karakaya, MustafaTaser, MehmetGozutok, AysunChin Fei, Chee2025-03-232025-03-2320200022-152X1943-5193https://doi.org/10.1002/jhet.4074https://hdl.handle.net/11486/7293Two new macrocyclic dibenzotetraaza[14]annulene (DBTAA) compounds with indolenine (5) and pyridoindolenine (6) moieties were synthesized and characterized by spectroscopy. Both DBTAAs exhibit strong UV-Vis absorption properties in the Soret band region. The theoretical second-order nonlinear optical property, electric dipole moment (mu), dispersion-free dipole polarizability (alpha) and first hyper-polarizability values were calculated by density functional theory and time dependent density functional theory. The ab-initio quantum mechanical calculation by time-dependent Hartree-Fock method was utilized to investigate the dynamic dipole polarizabilities, dynamic second-order, static, and dynamic third-order (gamma) hyper-polarizabilities of the DBTAAs. The configuration interaction technique of all doubly occupied molecular orbitals possesses theoretically defined single-photon absorption (OPA) specifications for the examined structures. The computed maximum OPA wavelengths on both macrocyclic compounds coincide with the preceding measurement outcomes.eninfo:eu-repo/semantics/closedAccessNi-Ii ComplexesMagnetic-PropertiesHyperpolarizabilityChromophoresChemistryPhthalocyaninesTransitionDesignPlanarNi(Ii)Article57103566357310.1002/jhet.40742-s2.0-85088785321Q2WOS:000553386200001Q2