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Paper Details

Paper Title
Synthesis, Characterization and DFT studies of 4-(2,4-difluorobiphenyl-4-yl)-6-phenylpyrimidin-2-amine
The molecular structure of 4-(2, 4-difluorobiphenyl-4-yl)-6-phenylpyrimidin-2-amine was studied by 1H, 13C NMR, IR and mass spectra. 1H-13C COSY spectrum has also been recorded for the title compound. The ground state molecular geometry was calculated using Density Functional Theory (DFT/B3LYP) method with 6-31G(d,p) as basis set. From the optimized structure, the geometrical parameters such as bond angle, bond length and torsion angle have been derived. The electronic properties such as HOMO-LUMO energies, absolute electro negativity, absolute hardness and molecular electrostatic potential (MEP) were also calculated.
Aminopyrimidine, DFT, HOMO-LUMO, MEP
Others Details
Paper Id : 68118
Author Name : M. Fathimunnisa
Co-Author Name(s) : H. Manikandan
Volume/Issue No : Volume 04 Issue 11
Page No : 91-98
DOI Number : DOI:10.21090/IJAERD.68118
Publication Date : 2017-11-09
License : This work is licensed under a Creative Commons Attribution 4.0 International License.
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Impact Factor : 4.72, SJIF-2016
ISSN Details : eISSN: 2348-4470, pISSN:2348-6406