Editorial Notes
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ABSTRACT
The effects of central metal ion Zn(II), Ni (II)) at single-decker on spectral properties of pure hexadeca fluorinated phthalocyanine (F16Pc) in the gas phase were performed. Theoretical (UV-Vis, electronic structures, IR spectroscopy and optical properties), by density functional theory calculations (DFT) were studied. Ultraviolet- Visible (UV-vis) spectra revealed a narrow energy band gap for all complex, were coincided to presence of fluorine atoms. The F16Pc and its derivatives exhibited the followings order of energy gap NiF16P > ZnF16P > F16Pc.The frontier orbitals and electrostatic potential surface are not significantly changed by an addition the central metal atom. Apart of these, we performed an elaborate assignment for all intensely bands in vibrational spectra of metal-free hexadecafluorinated phthalocyanine and 3d-metal fluorinated phthalocyanines.
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