Synthesis, Characterization and DFT studies of 4-(2',4'-difluorobiphenyl-4-yl)-6- phenylpyrimidin-2-amine
| Author(s) | : | M. Fathimunnisa, H. Manikandan |
| Institution | : | Department of Chemistry, AVC College (autonomous), Mannampandal - 609 305, Tamilnadu, India |
| Published In | : | Vol. 4, Issue 11 — November 2017 |
| Page No. | : | 91-98 |
| Domain | : | Engineering |
| Type | : | Research Paper |
| ISSN (Online) | : | 2348-4470 |
| ISSN (Print) | : | 2348-6406 |
The molecular structure of 4-(2',4'-difluorobiphenyl-4-yl)-6-phenylpyrimidin-2-amine was studied by 1H, 13C NMR,IR and mass spectra. 1H13C COSY spectrum has also been recorded for the title compound. The ground state moleculargeometry was calculated using Density Functional Theory (DFT/B3LYP) method with 6-31G(d,p) as basis set. From theoptimized structure, the geometrical parameters such as bond angle, bond length and torsion angle have been derived. Theelectronic properties such as HOMO-LUMO energies, absolute electro negativity, absolute hardness and molecularelectrostatic potential (MEP) were also calculated.
M. Fathimunnisa, H. Manikandan, “Synthesis, Characterization and DFT studies of 4-(2',4'-difluorobiphenyl-4-yl)-6- phenylpyrimidin-2-amine”, International Journal of Advance Engineering and Research Development (IJAERD), Vol. 4, Issue 11, pp. 91-98, November 2017.
