Spectroscopic and theoretical optical properties of indoleninyl-substituted dibenzotetraaza[14]annulenes |
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| Authors: | Abdul Q. Ramle Asli Karakas Abdul K. M. Arof Mustafa Karakaya Mehmet Taser Aysun Gozutok Chee Chin Fei Nurhidayatullaili M. Julkapli Wan J. Basirun |
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| Affiliation: | 1. Department of Chemistry, University of Malaya, Kuala Lumpur, Malaysia;2. Department of Physics, Faculty of Sciences, Selcuk University, Konya, Turkey;3. Department of Physics, University of Malaya, Kuala Lumpur, Malaysia;4. Department of Energy Systems, Faculty of Engineering & Architecture, Sinop University, Sinop, Turkey;5. Nanotechnology & Catalysis Research Centre (NanoCat), Institute of Postgraduate Studies, Kuala Lumpur, Malaysia |
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| Abstract: | Two 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 (μ), dispersion-free dipole polarizability (α) 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 (γ) 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. |
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