1Dept. of Physics, Scott Christian College (Autonomous), Nagercoil-629003, Tamil Nadu.
2Dept. of Physics & Nanotechnology, SRM University, Kattankulathur-603203, Tamil Nadu, India.
3Dept. of Physics, Govt. College for Women, Thiruvananthapuram-695014. Kerala, India
4Dept. of Physics, Nesamony Memorial Christian College, Marthandam-629165, Tamil Nadu, India.
5Mar Baselios Institute of Technology, Anchal-691306, Kerala, India.
Antimalarial drug 5-(4-chlorophenyl)-6-ethyl-2, 4-pyrimidinediamine (PYR) was investigated using FT IR and FT Raman spectra along with its molecular geometry, natural bond orbital and its molecular electrostatic potential computed using B3LYP/6–311++G (d, p) basis set. Dihedral angle between pyrimidine and phenyl rings has been extensively studied which plays an important role in the proper docking of the drug molecule in the active site of the enzyme. The strong splitting of the stretching vibrations of amino group in PYR explains the existence of intermolecular N-H …N and N-H …Cl hydrogen bonding network. MPA scheme shows that Cl17 atom attached to the phenyl ring is the most reactive site during electrophilic attack.
FT-Raman, Anti-malarial, Drug activity, DFT, Pyrimidine ring
