TY - JOUR ID - 90585 TI - Reviewing of Synthesis and Computational Studies of Pyrazolo Pyrimidine Derivatives JO - Journal of Chemical Reviews JA - JCR LA - en SN - 2676-6868 AU - Mohamed, Hussein Shaban Hussein AU - Ahmed, Sayed Abdelkader AD - Research Institute of Medicinal and Aromatic Plants (RIMAP), Beni-Suef University, Beni-Suef, Egypt AD - Chemistry Department, Faculty of Science, Beni-Suef University, Beni-Suef , Egypt Y1 - 2019 PY - 2019 VL - 1 IS - 3 SP - 183 EP - 232 KW - GAUSSIAN09 KW - DFT KW - HOMO-LUMO KW - pyrazolo pyrimidine derivatives KW - quantum chemical calculation DO - 10.33945/SAMI/JCR.2019.3.3 N2 - 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. UR - https://www.jchemrev.com/article_90585.html L1 - https://www.jchemrev.com/article_90585_7ab3b81340d7ee5341e0ac74e641ec72.pdf ER -