Synthesis, theoretical DFT analysis, photophysical and photochemical properties of a new zinc phthalocyanine compound


Ağırtaş M. S. , Güngördü Solğun D., YILDIKO Ü.

INORGANIC AND NANO-METAL CHEMISTRY, 2022 (Peer-Reviewed Journal) identifier identifier

  • Publication Type: Article / Article
  • Publication Date: 2022
  • Doi Number: 10.1080/24701556.2022.2034005
  • Journal Name: INORGANIC AND NANO-METAL CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded, Scopus
  • Keywords: Phthalocyanine, fluorescence, electronic properties, DFT, optimization, HOMO-LUMO, MOLECULAR-STRUCTURE, FT-IR, VIBRATIONAL-SPECTRA, HIRSHFELD SURFACE, MULLIKEN ANALYSIS, NBO ANALYSIS, MEP, NLO, ENERGY

Abstract

In this study, fluorescent zinc phthalocyanine compound was synthesized using 4-(2-(4-(2-phenylpropan-2-yl) phenoxy) phenoxy) phthalonitrile and zinc metal salt. The structure of compounds was characterized by using H-1, and C-13 NMR, FT-IR, Mass, UV-Vis spectroscopy. The fluorescence emission, excitation and absorption properties of this phthalocyanine compound were studied in tetrahydrofuran and DMSO. Aggregation behaviors for different concentrations in the same solvent were investigated. Quantum chemical calculations were performed using 6-311G basis set of DFT (B3LYP and CAMB3LYP) methods. The structural optimization, molecular orbital analysis, and electronic properties of the synthesized phthalocyanine were then determined in the ground state and gas phase of the DFT method. Moreover, molecular electrostatic potential (MEP) maps were drawn to identify the reactive regions of the zinc phthalocyanine complex. The data of the study show that the phthalocyanine complex can be used as sensor agent for biological fluorescence analysis.