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

SORAR İ., Özçeşmeci İ., Katirci R., Gül A.

JOURNAL OF MOLECULAR STRUCTURE, vol.1212, 2020 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 1212
  • Publication Date: 2020
  • Doi Number: 10.1016/j.molstruc.2020.128132
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Academic Search Premier, Chimica, Compendex, INSPEC
  • Istanbul Technical University Affiliated: Yes


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. (C) 2020 Elsevier B.V. All rights reserved.