Study of Spectroscopic and Vibrational Properties of the Phthalocyanine Molecule (C_32 H_18 N_8) and Magnesium Phthalocyanine (C_32 H_16 MgN_8) by Using Quantum Programs

Mohammad, Abdul Hakeem Sh.; Mohammed, Sarah Ibrahim

doi:10.32894/kujss.2020.15.2.4

	Study of Spectroscopic and Vibrational Properties of the Phthalocyanine Molecule (C_32 H_18 N_8) and Magnesium Phthalocyanine (C_32 H_16 MgN_8) by Using Quantum Programs
Kirkuk Journal of Science
Article 4, Volume 15, Issue 2, 2020, Pages 45-62 PDF (1.56 M)
Document Type: Research Paper
DOI: 10.32894/kujss.2020.15.2.4
Authors
Abdul Hakeem Sh. Mohammad; Sarah Ibrahim Mohammed^*
Department of Physics, College of Education for Pure Science, Kirkuk University, Kirkuk, Iraq.
Abstract
In this paper calculation spectroscopic and vibrational properties using Semi-empirical method, through the results showed the IR spectra, the value of the lowest amount of total energy for H₂Pc molecule was equal to for (C₁₆-H₄₁) and for (C₂₇-H₄₃), for MgPc moleculeis equal to for (C₁₇-H₄₂) and for (C₂₈-H₄₄), and after that equilibrium distance is ( ) for each molecule. The theoretical and experimental results were compared to the energy gap, for H₂Pc (5.67 eV), (5.04 eV), for MgPc (5.043 eV), (2.73 eV), respectively.
Keywords
Phthalocyanine (H2Pc); PM3 Method; Spectroscopic and Vibrational Properties

References
[1] B. Joseph and C. S. Menon, *"Studies on the Optical Properties and Surface Morphology of Nickel Phthalocyanine Thin Films", E-Journal of Chemistry, 4(2), 255 (2007). [2]* M. T. Hussein, E. M. Nasir and A. H. Al-Aarajiy, "*Study on the UV-Visible of Ni-Phthalocyanine thin film Optical Properties", International Journal of Thin Film Science and technology, 1(2), 71 (2012). [3]* M. A. Dahlen, *"The Phthalocyanine; A New Class of Synthetic Pigments and Dyes", Industrial and Engineering Chemistry, 31(7), 840 (1939). [4]* W. Herbst and K. Hunger, *"Industrial Organic Pigments", 3^rd Edition, WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim (2004). [5]* X. Zhang, Y. Zhang and J. Jiang, *"Towards Clarifying The N-M Vibrational Nature Of Metallo-Phthalocyanines Infrared Spectrum Of Phthalocyanine Magnesium Complex: Density Functional Calculations", Spectrochimica Acta, 60, 2195 (2004). [6]* R. Seoudi, G. S. El-Bahy and Z. A. El-Sayed, *"Ultraviolet and Visible Spectroscopic Studies of Phthalocyanine and Its Complexes Thin Films", Optical Materials, 29, 304 (2006). [7]* F. Li, Q. Zheng, G. Yang, N. Dai and P. Lu, *"Spectrum Of Copper Phthalocyanine: Experimental and Semi-Empirical Quantum Chemical Calculations", Physica B Condensed Matter, 403, 1704 (2008). [8]* I. Z. Hassan, M. N. Fat-hulla and A. Sh. Mohammed, *"Semi-Empirical Investigation of Geometrical and Electronic Properties Of Transition Metal-Phthalocyanines (Metal = Co, Ni, Cu)", Diyala Journal For Pure Sciences, 11(1), 41 (2015). [9]* S. Arslan, *"Phthalocyanine: Structure, Synthesis, Purification and Application", Journal of Life Sciences, 6(2/2), 188 (2016). [10]* K. J. Hamam and M. I. Alomari, *"A Study Of The Optical Band Gap Of Zinc Phthalocyanine Nanoparticles Using UV-Vis Spectroscopy and DFT Function", Original Article, 7, 261 (2017). [11]* A. S. Christensen, T. Kubar and M. Elstner, *"Semiempirical Quantum Mechanical Methods for Noncovalent Interactions for Chemical and Biochemical Applications", American Chemical Society, 116(9), 5301 (2016). [12]* K. A. Jassim and E. A. Mahmud, *"Molecular Physics", 1^st Edition, parlor of books for printing and publishing, Iraq (1992). [13]* S. Pengmanayol and T. Osotchan, *"Optical Properties of Metal Free and Metal Phthalocyanine by Molecular Band Calculation* ", Advanced Materials Research, 55(57), 677 (2008). [14] T. G. Gopinathan and C. S. Menon, "Studies on the Electrical and Optical Properties of Magnesium Phthalocyanine Thin Films", Journal of Chemistry, 1(5), 231 (2004). [15] K. N. Narayanan and C. S. Menon, "Electrical and optical studies on nickel Phthalocyanine thin films", Journal of Materials Science, 19(2000), 2003 (2000). [16] G. G. Jarrett, A. Talib and A. J. Hammadi, "Molecular Structure Theory"**, 1^st Edition, parlor of books for printing and publishing, Iraq (1983).
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