Structures and properties of 1,8,15,22-tetrasubstituted phthalocyaninato zinc and nickel complexes: Substitution and axially coordination effects study based on density functional theory calculations |
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| Affiliation: | 1. Department of Chemistry, Faculty of Sciences and Arts, Çanakkale Onsekiz Mart University, 17020, Çanakkale, Turkey;2. Solar Energy Institute, Ege University, Bornova, 35100, Izmir, Turkey;3. Department of Chemistry, University of Massachusetts-Amherst, Amherst, MA, 01003, USA;4. Department of Chemical Engineering, Faculty of Engineering, Çanakkale Onsekiz Mart University, 17020, Çanakkale, Turkey;1. Clinical Pharmacology Research Center, Peking Union Medical College Hospital, China;2. Shanghai AB Sciex Analytical Instrument Trading Co., Ltd, China;1. Institute for Nanotechnology Innovation and Biotechnology Innovation Centre, Rhodes University, Grahamstown 6140, South Africa;2. Biotechnology Innovation Centre, Rhodes University, Grahamstown 6140, South Africa;1. Department of Chemical Technology of Drugs, Poznan University of Medical Sciences, Grunwaldzka 6, 60-780 Poznań, Poland;2. Institute of Chemistry and Technical Electrochemistry, Poznan University of Technology, Berdychowo 4, 60-965 Poznan, Poland;3. NanoBioMedical Centre, Adam Mickiewicz University in Poznan, Umultowska 85, 61-614 Poznan, Poland;4. Department of Inorganic and Analytical Chemistry, Poznan University of Medical Sciences, Grunwaldzka 6, 60-780, Poznan, Poland;5. Department of Macromolecular Physics, Adam Mickiewicz University in Poznan, Umultowska 85, 61-614 Poznan, Poland;1. Instituto de Química, Universidade do Estado do Rio de Janeiro, Rio de Janeiro 20550-013, Brazil;2. Departamento de Química-ICE, Universidade Federal de Juiz de Fora, Juiz de Fora-MG, 36036-330, Brazil;3. Institute of Chemistry, São Paulo State University − UNESP, CP 355 Araraquara-SP 14801-970 Brazil;4. Pople Computational Chemistry Laboratory, Departamento de Química, Universidade Federal de Sergipe, São Cristóvão-SE 49100-000, Brazil;1. Department of Chemistry, Faculty of Chemical Science, Firoozabad Branch, Islamic Azad University, P.O. Box 74715-117, Firoozabad, Fars, Iran;2. Persian Gulf Science and Technology Park, Nano Gostaran Navabegh Fardaye Dashtestan Company, Borazjan, Iran;3. Institute of Low Temperature and Structure Research, Polish Academy of Sciences, P.O. Box1410 Okolna 2 Str., 50-950, Wroclaw, Poland;4. Department of Life Science Engineering Faculty of New Science and Engineering University of Tehran, Tehran, Iran |
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| Abstract: | On the basis of the density functional theory (DFT) calculation of ZnPc (1), Zn[Pc(α-OC5H11)4] (2), Ni[Pc(α-OC5H11)4] (3), and Zn[Pc(α-OC5H11)4]·H2O (4), the effects of non-peripheral substitution, different transition metals, and axial water coordination on the molecular structure, molecular orbital, atomic charge, infrared (IR) spectrum, and electronic absorption spectrum were investigated. The calculation results reveal that bulky 3-pentyloxy groups at the non-peripheral positions of the phthalocyanine ring evince great changes in structure and properties: they deflect the isoindole units, lift the frontier molecular orbitals, alter the atomic charge distribution, shift the bands of IR and electronic absorption spectra, etc. Though the central metal can shorten or lengthen the bond length, its effect on the electronic structure and properties of the phthalocyanine complex is very limited. Axial coordination significantly enhances the non-planarity of the phthalocyanine ring and, thus, alters the electronic structure, which is important for the formation of novel dimeric supramolecular structures through intermolecular hydrogen bonds. In addition, the calculated structures of 3 as well as the simulated IR and electronic absorption spectra of 4 were compared with the experimental data and showed good agreement. |
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