Molecular Structure, FT-IR Spectra, MEP and HOMO-LUMO Investigation of ۲-(۴-Fluorophenyl)-۵-phenyl-۱, ۳,۴-oxadiazole Using DFT Theory Calculations

In the present work, synthesis and DFT study of ۲-(۴-fluorophenyl)-۵-phenyl-۱,۳,۴-oxadiazole is reported. The ۶-۳۱۱++G (d,p) basis set was used to optimize the molecular structure of the title compound using the DFT/B۳LYP method.The structural parameters, bond length, and bond angle were studied. The fundamental vibrational wavenumbers and intensities were computed, and the observed and calculated wavenumbers were found to be in excellent agreement.  In order to decide the reactivity and possible site for electrophilic and nucleophilic, Frontier molecular orbital (HOMO-LUMO) energies, global reactivity descriptors, molecular electrostatic potential as well as Mulliken charges were calculated using the same theory. The obtained results indicates that the compound possess good kinetic stability. The molecular electrostatic potential surface analysis shows that the nitrogen atom oxadiazole ring is the binding site for electrophilic attack.

Keywords:

DFT , FT-IR , HOMO-LUMO , MESP