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Abstract
(5-(4-chlorophenyl)-3-(4-fluorophenyl)-4,5dihydro- 1H – Pyrozole - 1 -carbaldehyde) (CFDP) is used in antimicrobial compound. CFDP structure was optimized at the B3LYP using 6-31G (d) basis set level. An intra-molecular C-H…O hydrogen bonding interaction stabilizes the structure of each independent molecule. Optimized geometric bond lengths, bond angles and dihedral angles of the molecule were calculated and analyzed. NBO analysis was performed to study donor- acceptor interactions and stability of the molecule arising from hyperconjucative interaction. ESP has been mapped over the electron density to obtain information about the size, shape, charge density distribution and chemical reactivity of the molecule.