Synthesis, DFT Calculations, Photophysical, Photochemical Properties of Peripherally Metallophthalocyanines Bearing (2-(Benzo[d] [1,3] Dioxol-5-Ylmethoxy) Phenoxy) Substituents


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Solğun D., Yıldıko Ü., Ağırtaş M. S.

Polycyclic Aromatic Compounds, 2021 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Publication Date: 2021
  • Doi Number: 10.1080/10406638.2021.1983618
  • Journal Name: Polycyclic Aromatic Compounds
  • Journal Indexes: Science Citation Index Expanded, Scopus, Academic Search Premier, Aerospace Database, Applied Science & Technology Source, CAB Abstracts, Chemical Abstracts Core, Communication Abstracts, Food Science & Technology Abstracts, Metadex, Pollution Abstracts, Veterinary Science Database, Civil Engineering Abstracts
  • Keywords: Phthalocyanines, fluorescence, DFT, aggregation, the docking study, HOMO-LUMO, MOLECULAR-STRUCTURE, FT-IR, ZINC(II) PHTHALOCYANINE, COPPER-PHTHALOCYANINE, VIBRATIONAL-SPECTRA, MULLIKEN ANALYSIS, NBO, NLO, MEP

Abstract

© 2021 Taylor & Francis Group, LLC.4-(2-(benzo[d] [1,3] dioxol-5-ylmethoxy) phenoxy) phthalonitrile was first prepared as a starting material. Then, this new phthalonitrile derivative was reacted with Zn and Co salts to obtain new phthalocyanine complexes. Phthalocyanine complexes were evaluated by fluorescence emission, extinction, and absorption measurements. Aggregation studies show compliance with the lambert-beer law in the concentration range studied for peripheral phthalocyanine compounds. The density functional theory calculations of the metallophthalocyanines compounds were performed using the B3LYP method- LanL2DZ basis set to derive structural optimization, HOMO-LUMO energy parameters, and nonlinear Optical properties. The calculated values of metallophthalocyanines with different center atoms were obtained close to each other. Molecular electronic surface maps of the studied compounds are mapped and discussed. The HOMO-LUMO energy gaps of our compounds studied are around 2.1 eV. The docking studies were performed with the phthalonitrile.