Reviewing Of Synthesis And Computational Studies Of Pyrazolo Pyrimidine Derivatives
Hussein Shaban Hussein Mohamed, Sayed A. Ahmed
Published 2019 · Physics
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In this review we synthesized and conducted a computational studies on Pyrazolo pyrimidine’s derivatives that were carried out through density functional theory level utilizing HF/6−311+G**and B3LYP/6−311+G**. Charge transfer occured through molecule was shown by the calculation of HOMO and LUMO energies. The electric dipole moment values (l) of the molecule were counted calculations of DFT. Some geometrical and structural parameters such as total energies (E), relative energies (DE), (bond length in A, angles in degree), energy gap, relative Gibbs free energy, dipole moment, and molecular electrostatic potentials (MEP) were studied.
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