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

Abstract

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

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Published
2022-04-07