Optical and morphological properties and in silico studies on metallophthalocyanines containing pyridyloxy moieties

İdris Sorar*, İbrahim Özçeşmeci, Ramazan Katırcı, Ahmet Gül

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Özet

Metallophthalocyanines (M = zinc (II) and cobalt (II)) containing four 4-pyridyloxy -terminal groups were prepared by cyclotetramerization of 4-(4-pyridyloxy)phthalonitrile. The optimized geometry, electronic properties (chemical hardness, electron affinity, electronegativity), linear and nonlinear optical features of the phthalocyanine derivatives were investigated using density functional theory (DFT). The energy of the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) were calculated. The excitation features of electrons in the ultraviolet–visible (UV) region were computed with time-dependent density functional theory (TD-DFT). Thin films of these metallophthalocyanines which have low solubility in organic solvents have been prepared by spin coating after solution preparation by both magnetic stirring and ultrasonic treatment. Results showed that ultrasonic treatment increased the solubility of the compounds and better thin films were obtained.

Orijinal dilİngilizce
Makale numarası128132
DergiJournal of Molecular Structure
Hacim1212
DOI'lar
Yayın durumuYayınlandı - 15 Tem 2020

Bibliyografik not

Publisher Copyright:
© 2020 Elsevier B.V.

Finansman

This work was supported by the Research Fund of the Istanbul Technical University. The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). AG thanks Turkish Academy of Sciences (TUBA) for partial support. This work was supported by the Research Fund of the Istanbul Technical University . The numerical calculations reported in this paper were fully performed at TUBITAK ULAKBIM, High Performance and Grid Computing Center (TRUBA resources). AG thanks Turkish Academy of Sciences (TUBA) for partial support.

FinansörlerFinansör numarası
TUBA
Türkiye Bilimler Akademisi
Istanbul Teknik Üniversitesi

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