Investigation of The Thermodynamic Properties of Tetra Fluoro Tetra Cyanoquino Dimethane Molecule (F4-Tcnq) By Using Quantum Semi-Empirical Software

International Journal of Applied Physics

© 2021 by SSRG - IJAP Journal

Volume 8 Issue 1

Year of Publication : 2021

Authors : Wtban Ahmad Muhammad, Abdul Hakim Shakur Muhammad

10.14445/23500301/IJAP-V8I1P103

How to Cite?

Wtban Ahmad Muhammad, Abdul Hakim Shakur Muhammad, "Investigation of The Thermodynamic Properties of Tetra Fluoro Tetra Cyanoquino Dimethane Molecule (F4-Tcnq) By Using Quantum Semi-Empirical Software," SSRG International Journal of Applied Physics, vol. 8,  no. 1, pp. 14-24, 2021. Crossref, https://doi.org/10.14445/23500301/IJAP-V8I1P103

Abstract:

In The Current, the thermodynamic properties of a F4-TCNQ molecule were studied using MNDO-PM3 semi-empirical quantum programs using HyperChem program to draw the engineering structure and the primary matrix containing ( r, θ, φ) It was used to obtain the final matrix using WinMopac, where the thermal properties of the molecule were calculated and from these properties the entropy and the enthalpy , the formation temperature and the heat capacity in addition to the according to the values of the functions and the graphical relationship was drawn to them as a function of temperature and from the graphic relationship and at the temperature Standard 298 K The Heat of Formation (ΔH˚f), enthalpy (H), Heat Capacity (CP) , Entropy (S) and Gibbs free energy (G) , their values, respectively (ΔH˚f=55.740 Kcal/mol), (H=11045.4722 cal/mol( ,(CP=60.3194Cal.mol/ K), (S=138.5499 cal/K/mol) , (G =-30242.3980 cal.mol/K) .

Keywords:

thermodynamic, F4-TCNQ, Gibbs, HyperChem, WinMopac, MNDO-PM3 , OTFTs , OLEDs.

References:

[1] Prof. Dr. Abd al-Latif Muhammad Salah Abd al-Latif, "Physical Organic Chemistry", Umm Al-Qura University, College of Applied Sciences, Department of Chemistry (1992). (In Arabic)
[2] Forrest, S. R. The path to ubiquitous and low-cost organic electronic appliances on plastic. Nature 2004, 428, 911-918
[3] Gunes, S.; Neugebauer, H.; Sariciftci, N. S. Conjugated Polymer-Based Organic Solar Cells. Chem. Rev. 107, 1324-1338(2007).
[4] Cheng, Y.-J.; Yang, S.-H.; Hsu, C.-S. Synthesis of Conjugated Polymers for Organic Solar Cell Applications. Chem. Rev. 109, 5868-5923(2009).
[5] Lussem, B.; Riede, M.; Leo, K. Doping of organic semi-conductors. Phys. Status Solidi A 210, 9-43(2013).
[6] Low-voltage organic electroluminescent devices using pin structures, J. Huang et al., Appl. Phys. Lett. 80, 139 (2002).
[7] Zhang F, Sun B, Song T, Zhu X and Lee S Chem. Mater. 23 2084(2011).
[8] Lin Y Y, Gundlach D J, Nelson S F and Jackson T N IEEE Trans. Electron. Dev. 44 1325(1997).
[9] Unni K N N, Pandey A K, Alem A and Nunzi J M Chem. Phys. Lett. 421 554(2006).
[10] Burroughes J H, Bradley D D C, Brown A R, Marks R N, Mackay K, Friend R H, Burns P L and Holmes A B Nature 347 539(1990).
[11] Kumar P, Jain S C, Misra A, Kamalasanan M N and Kumar V J. Appl. Phys. 100 114506(2006).
[12] Wu H R, Song Q L, Wang M L, Li F Y, Yang H, Wu Y, Huang C H, Ding X M and Hou X Y Thin Solid Films 515 8050(2007).
[13] Narayan K S, Manoj A G, Singh T B and Alagiriswamy A A Thin Solid Films 417 75(2002).
[14] E. A. Jones, N. P. Lockyer and J. C. Vickerman, Int. J. Mass Spectrom., 260, 146(2007).
[15] C. Mahoney, Mass Spectrom. Rev29, 247 ( 2010).
[16] Haidar Muhammad Jawad Haydar, Wissam Hasan Mahdi, Study of the thermal and vibration properties of the SiF molecule using the quasi-experimental theoretical programs by the method of PM3-MNDO, Babylon University Journal of Pure and Applied Sciences, Volume 23, Issue 1, (2015). (In Arabic)
[17] Atkins, Peter W., and Ronald S. Friedman. Molecular quantum mechanics. Oxford university press, (2005).
[18] Prof. Khaled Abdullah, Prof. Essam Ahmed Mahmoud, Molecular Physics, Dar Al Kutub for Printing and Publishing, University of Mosul, (1992). (In Arabic)
[19] C. E. Housecroft & Sharpe, “Inorganic Chemistry”, 3rd
[20] K. A. K.EBRAHEEM, "Quantum Chemistry and Molecular." Spectroscopy "Department of Chemistry College of Science, University of Basrah, Press 1311., (1988).
[21] N. H. Fletcher, Harmonic, Anharmonic, lnharmonic, Am. J. Phys., 70(12):1205-1207.(2002)
[22] Th. W. Shattuck , Molecular Mechanics Tutorial, of Department Chemistry, Colby College, Waterville, Maine 04901, September (2008).
[23] G.M Barrow, "Introduction To Molecular Spectroscopy" Mc Graw-Hill (1962).
[24] Th. W. Shattuck , Molecular Mechanics Tutorial, of Department Chemistry, Colby College, Waterville, Maine 04901, September (2008).
[25] John R Ferraro; Kazuo Nakamoto; Chris W Brown" Introductory Raman Spectroscopy", (Second edition), Amsterdam; Boston: Academic Press, (2003).
[26] Norm and M. Laurendeau, Statistical Thermodynamics, Fundamentals and Applications, Purdue University, (2005).
[27] W. S. Struve, fundamentals of molecular spectroscopy, Department of Chemistry, Iowa State University, Ames, Iowa,( 1988).
[28] Dr. Saeed Khader, Amna Ahmed Ramzi, Heat and Thermodynamics, University of Baghdad, College of Science Press (1978).(In Arabic)
[29] C.N. Banwall, Fundamental of Molecular spectroscopy, McGraw- Hill. Company (1983).
[30] I. M. Klotz & R. M.Rosenberg, "Chemical Thermo-dynamics Basic Theory and Methods", The Benjamin /Cummings Publishing Company, Inc. 4th edition, (1986).
[31] Fathi Shaker Al-Ashhab, Tariq Najm, Lubna Abdel Aziz, “Chemistry (Foundations of Physics and Elementary Principles)”, Qaryounis University (2002).(In Arabic)
[32] Dr.. Amjad Abdul Razzaq Corjieh, d. Sami Mazloum and Dr. Abd al-Muttalib Ibrahim al-Sheikh Ahmad, Thermodynamic, Dar Al-Kutub for Printing and Publishing, University of Mosul (2000).(In Arabic)
[33] Medhat Saleh Al-Nahhal, A study of the spectral and thermal properties of some hydroxylated particles, Master's thesis, Al-Mustansiriya University, Faculty of Science (2004).(In Arabic)
[34] Fundamentals of thermodynamics, chemical and metallurgy: Fawzi Ahmed Abu Al-Ezz, Ali Hassoun Al-Tayyar, Jawad Salman Al-Badri, Fawzi Khalifa Fayyad Al-Mashhadani, University of Baghdad (1987).(In Arabic)
[35] Atkins, Peter and de Paula, Julio; Physical Chemistry for the Life Sciences, United States, 2006.Katherine Hurley
[36] Dr. Laila Mohamed Naguib and Dr. Mahmoud Shaker Saeed, Physical Chemistry, Directorate of Dar Al Kutub for Printing and Publishing, Mosul (1990)(In Arabic)
[37] E.B.Smith, "Basic Chemical Thermodynamics", Oxford Chemistry Series, Charendon press, Oxford, (1973).
[38] F.D. Daniel R.A. Alberti, Physical Chemistry, translated by Dr. Ghazi Abdel-Wahab, d. Salman Saeed, Dr. Fouad Ibrahim and Dr. Saad Khalil, University of Baghdad (1986).(In Arabic)
[39] J. Kwon, "applications of semi-empirical quantum mechanical calculations to simple molecular systems", Emporia State university. (1996).