Structural Characterization and Second-Order Nonlinear Optical Behavior of Metal Complexes of Ferrocene Derivative
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Tarih
2019
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Maik Nauka/Interperiodica/Springer
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In this manuscript, a ferrocene-linked vic-dioxime ligand (LH2) and its metal complexes [Ni(LH)(2), Cu(LH)(2), Co(LH)(2)(H2O)(2), Cd(LH)(H2O)(Cl), and Zn(LH)(H2O)(Cl)] are synthesized, and their structures are studied by spectral methods. Redox behavior of the compounds is studied by cyclic voltammetry (CV). For approaching microscopic second-order nonlinear optical (NLO) behavior of the synthesized ligand and its diamagnetic Cd(II), Zn(II), Ni(II) complexes, the electric dipole moment , static dipole polarizability , and first hyperpolarizability values are computed using ab-initio quantum chemical procedure [finite field (FF)]. The accumulated data indicate that the compounds exhibit non-zero quadratic hyperpolarizability tensor components, implying microscopic NLO phenomena. The HOMOs, LUMOs and the HOMOLUMO band gaps for first and second frontier orbitals of LH2 ligand and its Cd(II), Zn(II), Ni(II) complexes are evaluated by means of the Hartree-Fock (HF) method.
Açıklama
Anahtar Kelimeler
metal complex, redox property, ferrocene, nonlinear optics, finite field, HOMOLUMO
Kaynak
Russian Journal of General Chemistry
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
89
Sayı
2
