Document Type : Review Article
Authors
1 Research Institute of Medicinal and Aromatic Plants (RIMAP), Beni-Suef University, Beni-Suef, Egypt
2 Chemistry Department, Faculty of Science, Beni-Suef University, Beni-Suef , Egypt
10.33945/SAMI/JCR.2019.3.3
Abstract
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 Å, angles in degree), energy gap, relative Gibbs free energy, dipole moment, and molecular electrostatic potentials (MEP) were studied.
Graphical Abstract
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