Synthesis, Characterization and DFT studies of 4-(2',4'-difluorobiphenyl-4-yl)-6- phenylpyrimidin-2-amine

Authors

  • M. Fathimunnisa Department of Chemistry, AVC College (autonomous), Mannampandal - 609 305, Tamilnadu, India
  • H. Manikandan Department of Chemistry, Annamalai University, Annamalainagar - 608 002, Tamilnadu, India.

Keywords:

Aminopyrimidine, DFT, HOMO-LUMO, MEP

Abstract

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 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.

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Published

2017-11-25

How to Cite

M. Fathimunnisa, & H. Manikandan. (2017). 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), 4(11), 91–98. Retrieved from https://ijaerd.org/index.php/IJAERD/article/view/4001

Issue

Vol. 4 No. 11 (2017): Volume 4 Issue 11 NOVEMBER 2017

Section

Articles