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

• Published in: Journal of molecular structure 2019-10, Vol.1193, p.247-264
• Main Authors: Günsel, Armağan, Bilgiçli, Ahmet T., Pişkin, Hasan, Tüzün, Burak, Delibaş, Nagihan Çaylak, Yarasir, M. Nilüfer, Gündüz, Bayram
• Format: Article
• Language: English
• Subjects: Crystal structure; Density functional theory (DFT); Electrical conductance; Phthalocyanine; Surface morphology
• ISSN: 0022-2860; 1872-8014
• DOI: 10.1016/j.molstruc.2019.05.045

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 MnIIIClPc (3) are lower than that of the MnIIIClPc (4). The optical band gaps of the MnIIIClPc (3) and MnIIIClPc (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 MnIIIClPc (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. [Display omitted] •Synthesis and characterization of non-peripherally and peripherally tetrasubstituted manganese (III) phthalocyanines.•Crystal structure of 4-(4-(2-methoxyethyl)phenoxy)phthalonitrile (2).•SEM images of the MnIIIClPc (3) and (4) films.•Comparison of spectroscopic, electronic, theoretical, optical and surface morphological properties.