Synthesis of axially silicon phthalocyanine substituted with bis- (3,4-dimethoxyphenethoxy) groups, DFT and molecular docking studies


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

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, vol.102, no.11-12, pp.851-860, 2022 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 102 Issue: 11-12
  • Publication Date: 2022
  • Doi Number: 10.1007/s10847-022-01164-z
  • Journal Name: JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core
  • Page Numbers: pp.851-860
  • Keywords: Silicon phthalocyanine, Synthesis, Aggregation, Molecular docking, DFT, QTAIM, INTRAMOLECULAR HYDROGEN-BONDS, QTAIM ANALYSIS, AB-INITIO, ELECTRON, FLUORESCENCE, SIMULATION, TOPOLOGY, DENSITY, ATOMS
  • Van Yüzüncü Yıl University Affiliated: Yes

Abstract

Axially bis-substituted silicon phthalocyanine was synthesized from the reaction of 2-(3,4-dimethoxy phenyl) ethanol and SiPcCl2. The structure of the compound was justified by FT-IR, (1) H NMR, (13) C NMR, UV-Vis, and mass spectra. The conglomeration action of the phthalocyanine compound was determined by UV-visible spectra at different concentrations and in different solvents. Some parameters of this axial silicon phthalocyanine compound were investigated by computational chemistry. Structural optimization of axial silicon phthalocyanine substituted with compound, HOMO-LUMO energies and MEP maps was performed by density functional theory (DFT) studies. In addition, a chemical bond analysis of the molecule was performed with quantum theory atom in molecules (QTAIM). Finally, a molecular docking study was applied to this new phthalocyanine molecule in its binding mechanism.