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

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

JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY, cilt.102, sa.11-12, ss.851-860, 2022 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 102 Sayı: 11-12
  • Basım Tarihi: 2022
  • Doi Numarası: 10.1007/s10847-022-01164-z
  • Dergi Adı: JOURNAL OF INCLUSION PHENOMENA AND MACROCYCLIC CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core
  • Sayfa Sayıları: ss.851-860
  • Anahtar Kelimeler: Silicon phthalocyanine, Synthesis, Aggregation, Molecular docking, DFT, QTAIM, INTRAMOLECULAR HYDROGEN-BONDS, QTAIM ANALYSIS, AB-INITIO, ELECTRON, FLUORESCENCE, SIMULATION, TOPOLOGY, DENSITY, ATOMS
  • Van Yüzüncü Yıl Üniversitesi Adresli: Evet

Özet

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.