Quantum Computational Study of the electronic properties of the interactions between 3THF and Some Metallic Linear Molecules Using DFT

  • Abbas Shawai Alwan 2 Faculty of Science of Dhi Qar University
  • Shahad Hayab Talib Dhi Qar Education Directorate
Keywords: DFT, B3LYP, HOMO, LUMO, Energy gap, HSAB, Polarizability


Some electrical properties were achieved using DFT approach for 3THF-2Cr, 3THF-2Y, 3THF-2Pt and 3THF-2Au at LanL2DZ, B3LYP basis sets. 3THF-2Ni, 3THF-2V, 3THF-2Co and 3THF-2Sc calculations have been investigated throughout 3-21G, B3LYP basis sets (THF point out TetraHydroFuran). Molecular geometry, current surfaces, contour maps, infrared spectroscopy, density of states, HOMO, LUMO electronic states, energy gaps (Eg), ionization potentials, electron affinities, hardness, softness, electronegativities, electrophilicities, and polarizabilities were the characterstics that have been studied. The geometrical characteristics of 3THF appear to have been modified by doping with (2Cr, 2Y, 2V, 2Sc, 2Pt, 2Au, 2Ni and 2Co), this happen as a result of the interaction between 3THF and the transition metals. According to the diagrams of surfaces one can visualize that the charges distribute around atoms in 3THFNi dramatically tremendously in different way as compared with 3THF-2Y and 3THF-2V. The contour maps clarify how the atoms in THF exchange the electrons with metallic molecules, also this property i.e. density contours describe charge transfer procedure. Infrared spectra figures show apparently the new bonds that result because of the interaction between 3THF atoms and acceptor atoms (metallic transition). 3HTF-Pt has around only one peak although the interaction between 3THF atoms and metallic atoms this is take place because of shielding procedure making the interaction with some atoms more than the others. Density of states (DOS) sketches show that 3THF-2Sc has the highest value of DOS around 4.4 at (-10 eV) as compared with 3THF and other coordination complexes, one can say new electronic levels demonstrate the electrons can occupy. Addition of transition metals to 3THF reduce the energy gap values, 3THF-2Y has about (2.1147 eV) energy gap, but 3THF has the value (6.4248 eV), this is very beneficial in the electronic manufacture. Also one can see influence of addition of transition metals to 3THF by spotting the tables of ionization potential, electron affinity, hardness, softness, electrohilicity, electronegativity and average polarizability, as example, hardness value decrease from (3.2124 eV) for 3THF to (1.0573 eV) for 3THF-Au, another example electrophilcity value increased in (3THF-2V) to become (4.0779), when it was around (1.2342 eV) in 3THF


References: [1] “Essential of Computational Chemistry”, C.J. Carmer, Chichester: John Wiley and Sons, Ltd, 154-168., (2002). [2] "Theoretical study on copper's energetic and magnetism in TiO2 polymorphs”, Assadi, M.H.N; et al., (2013). [3] "Acritical note on density functional theory studies on rare-gas dimmers", Van Maurik, Tanjia; Gdanitz, Robert J., Journal of Chemical Physics 116 (22): 9620-9623., (2002).

C. David Sherril, "A Brief Review of Elementary Quantum Chemistry", Georgia Institute of Technology, (2001). [5] "Semiemperical hyprid density functional with perturbative second order correlation"., Grimme, Stefan, Journal of Chemical Physics 124 (3): 034108., (2006). [6] “Computational and Theoretical Chemistry”, M. Oftadeh, S. Naseh, M. Hamadanian, 966, 20-25, (2011). [7] “Carmer, Christopher J. Essential of Computational Chemistry”, Chichester: John Wiley and Sons, Ltd. Pp. 154-168., (2002). [8] “A chemist's guide to density functional theory”, W. Koch and M. C. Holthausen, Wiley-VCH, (2000). [9] "Perspective on density functional theory ", K. Burke, The Journal of chemical physics, vol. 136, p.150901, (1983). [10] “Handbook of Computational Quantum Chemistry”, Cook, D. B. Dover Publications, Mineola, New York (2005). [11] “Gaussian 09: User's Reference: Gaussian”, A. Frisch, (2009). [12] "Computational Chemistry: A Particle Guide for Applying Techniques to Real – World Problems", David C. Young, John Wiley & Sons, INC., (2001). [13] “Handbook of Computational Quantum Chemistry”, Cook, D. B., Dover Publications, Mineola, New York (2005). [14] "Density functional theory," Annual Review of physical chemistry”, R. G. Parr, vol. 16: Oxford university press, (1989). [15] “Basic Inorganic Chemistry”, F.A. Cotton and G. Wilkinson, John Wiley, (1976). [16] “Advanced Inorganic Chemistry”, 4th Edn., F.A. Cotton and G. Wilkinson, John Wiley, Interscience, (1980). [17] “Electronic Spectra of Transition Metal Complexes,” Sutton, McGraw-Hill., (1968). [18] “An Introduction to Transition Metal Ligand Field Theory”, Leslie E. orgel, Methuen and Co. LTD, London (1996). [19] “Advanced Inorganic Chemistry”, Gurdeep and Harish. Subhash Bazar., (1976). [20] “Steriochemistry and Bonding in Inorganic Chemidstry”, Ferguson, J.E., Prentice-Hall, (1974). [21] “Chemical Bonding”, Companion, A., McGraw-Hill, NewYork, (1964). [22] “The Chemistry of Complex Compounds”, Grinberg, A. A., Pergmon Press, (1962). [23] “Essentials Coordination Chemistry” Vasishta Bhatt, (2015). [24] “Coordination Chemistry” John Ribas Gispert, (2008). [25] “Advanced Structural Inorganic Chemistry”, W-Kee Li, G-Du Zhouand T.C. Wai Mak, University Press, Oxford, (2008). [26] “Advanced Inorganic Chemistry” 3rd ed. Cotton, F.A. and Wilkinson, Wiley, (1972). [27] “Pyrrole Synthesis and Applications” Colin Welch, (2020). [28] [online] Microsoft Word - 1823.doc (nj.gov), May 2004 [29]” Organic Chemistry” Jonathan Clayden, Nick Greeves, Stuart Warren, (2001). [30] “Introduction to Coordinating Chemistry” Geoffery A. Lawrance, (2009). [31] “Molecular Geometry”, Gillespie, R.J., Van Nostrand Reinhold, London, 1972. [32] “Theoretical study for Coronene and Coronene-Al, B, C, Ga, In and Coronene-O interactions by using Density Functional theory” Abbas Sh. Alwan, Sadiq Kh. Ajeel, Mohammed L. Jabbar, (2020). [33]” Theoretical Study of Structural, Electronical, and Optical Properties for Graphene Nanoribbon with Fractal Dopants (Al, P, S)” Mohammed L. Jabbar, PhD Thesis, Mustansiriyah University, College of Science., (2020). [34] “Theoretical study of Na+ ion, Na atom and H2 molecule - Ag and Cu surfaces interaction” Abbas Sh. Alwan, Ph. D Thesis, Mustansiriyah University, College of Scienc, (2016). [35] “Electron Density Maps “Science, (1966). [36] “Density Functional Theory (DFT) investigation for Pyridazine and Pyridazine-P, Al, As, B, C and In interactions” Abbas Sh. Alwan, Ahmed J. Hassan, Mohammed L. Jabbar, Iran JOC, (2019).

“Spectroscopy and Molecular Structure”, G.W. King, Holt, Rinehart and Winston, New York, (1964). [38] “Density functional theory investigation of (C4H2N2)3 nanocluster and (C4H2N2)3 -P, Al, As, B, C and in nanoclusters” Abbas Sh. Alwan, AIP Conference Processings, (2020). [39] "Introduction to Solid State Physics", Charles Kittel (1953). [40] “Solid State Physics “J.S Blakemore, Philadelphia: W. B. Saunders., (1969). [41] “Density Functional Theory Calculations of Di-amino naphthalene” H. Ibrahim Abbood, Babylon University, Iraq, (2014). [42] “Applications of Carbon Nanostructures in Dye Sensitized Solar Cell by using Quantum Mechanics” Husam Alaa Naser, University of Thi-Qar, College of Science, (2020). [43] “Study of The Effect of Nitrogen Atoms on The Electronic Properties of Azulene Ring: B3LYP/ DFT Calculations”, Ghaidaa A. Hafedh Jaber, Basim Abdullattif Ghalib, Fatin F. Mahmood, Mohammed Sabah , Abdulrazzaq M. Kadhim and H. I. Abbood, Journal of University of Kerbala, (2015). [44] "physical chemistry, Quanta, matter and change”, Peter Atkins, Julio de Paula, Ronald Friedman, second edition, (2014). [45] “Theoretical Study as Nano Structure for Fluorine Phenanthrene Molecules (crystal) Group: by B3LYP-DFT “, Maan Ab. Saleh Almamory, Journal of Information Engineering and Applications, (2013). [46] “Theoretical Treatment of Electronic Distribution of Phynelene and Thiophene Systems”, Hind. A. Mohammed, Advances in Physics Theories and Applications, (2013). [47] “Density Functional Theory Calculations for Diaminonaphthalene Molecules group”, Ali Taher Mohi, J. Thi-Qar Science, (2014). [48] "Physical Chemistry", George Weodbury, University of Montana, (1997). [49] "Investigations of some antioxidant materials by using density functional and semiempirical theories", A.M. Ali, PhD. Thesis, University of Basra, College of Science, Department of Physics, (2009). [50] “Density Functional Theory Calculations for Nitro Benzene Molecules Group”, H. Ibrahim Aboud, (2012).