Comparison of spectroscopic, electronic, theoretical, optical and surface morphological properties of functional manganese(III) phthalocyanine compounds for various conditions

Gunsel A., Bilgich A. T., Piskin H., TÜZÜN B., Delibas N. C., Yarasir M. N., ...Daha Fazla

JOURNAL OF MOLECULAR STRUCTURE, cilt.1193, ss.247-264, 2019 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1193
  • Basım Tarihi: 2019
  • Doi Numarası: 10.1016/j.molstruc.2019.05.045
  • Dergi Adı: JOURNAL OF MOLECULAR STRUCTURE
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.247-264
  • Anahtar Kelimeler: Phthalocyanine, Crystal structure, Surface morphology, Electrical conductance, Density functional theory (DFT), MOLECULAR-DYNAMICS SIMULATION, CORROSION-INHIBITORS DFT, STRUCTURE VALIDATION, CRYSTAL-STRUCTURE, SCHIFF-BASES, DERIVATIVES, METALLOPHTHALOCYANINES, FILMS, PERFORMANCE, PORPHYRINS
  • Sivas Cumhuriyet Üniversitesi Adresli: Evet

Özet

We synthesized and characterized the non-peripherally and peripherally tetra-substituted manganese (III) phthalocyanines (3) and (4) containing [4-(2-methoxyethyl)phenoxy] group. Synthesized compounds were characterized by standard spectroscopy methods. The crystallographic information and stabilization dynamics of supramolecular structure of intended compound (2) have been revealed by the analysis of single-crystal X-ray diffraction measurements. The optical, sensing, conductance and electrical properties were investigated. The absorption band edge values of the (MnClPc)-Cl-III (3) are lower than that of the (MnClPc)-Cl-III (4). The optical band gaps of the (MnClPc)-Cl-III (3) and (MnClPc)-Cl-III (4) display direct allowed optical band gap and semiconductor behaviour. The refractive indices of the functional manganese(III) phthalocyanine compounds give significant results for preparation of diodes and sensor devices. The surface morphological properties of the (MnClPc)-Cl-III (3) and (4) films were investigated under different conditions. Finally, quantum chemical parameters of the synthesized compounds were calculated using quantum chemical calculations. The calculated Infrared spectroscopy, Nuclear Magnetic Resonance, and UV-Vis spectra of all compounds were investigated and the obtained parameters were compared with experimental values. (C) 2019 Elsevier B.V. All rights reserved.