Spectroscopic and theoretical optical properties of indoleninyl-substituted dibenzotetraaza[14]annulenes
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Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Wiley
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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 (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.
Açıklama
Anahtar Kelimeler
Ni-Ii Complexes, Magnetic-Properties, Hyperpolarizability, Chromophores, Chemistry, Phthalocyanines, Transition, Design, Planar, Ni(Ii)
Kaynak
Journal of Heterocyclic Chemistry
WoS Q Değeri
Q2
Scopus Q Değeri
Q2
Cilt
57
Sayı
10
