Abstract
The molecular structure of 4-(3-aminophenyl)benzonitrile (AP-PhCN) were studied with Density Functional Theory. The calculated wavenumbers can be well supported by the experimental analysis of the vibrational modes of 4-(3-aminophenyl)benzonitrile. The complete assignments of AP-PhCN have been performed on the basis of experimental data and potential energy distribution (PED) of the vibrational modes. Through natural bond orbital (NBO) analysis, the charge delocalization within the molecule has been studied.The molecular electrostatic potential (MEP) map shows various active regions of the charge distribution on the chemical structure. In addition, dielectric quantities like dielectric constant at microwave frequency, optical frequency, relaxation time and static dielectric constant have also been determined. The results indicate the heterointeraction arises owing to the hydrogen bonding made between the C≡N of AP-PhCN and –OH group. Further, thermodynamic properties such as enthalphy and entropy have also been investigated. The molecular docking studies are also performed to explore the interaction between the AP-PhCN and Influenza endonuclease inhibitor.
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