Quantum Chemical Studies on 2-chloro-N-(p-tolyl)propanamide using Density Functional Theory

Abstract

: In the study of compound ‘2-chloro-N-(p-tolyl)propanamide’, which has been analyzed and studied with Density function method in combination of DFT/B3LYP method with basis set 6-311++G(d, p). This compound of propanamide family exhibits many biological activities and hence it is relevant to study. The Electronic properties related to molecule calculated by ‘frontier molecular orbitals’. The vibrational analysis for the compound performed at [B3LYP/6-311++G(d, p)] standard to study the various prominent vibrational modes for different atomic groups at respective frequencies. The DFT calculations provide optimized parameters which are helpful for information like bond length, dihedral angle, bond angel etc. The calculated reactivity parameters (global & local reactivity descriptors) of compound such as chemical potential, global softness, global hardness, Fukui function, local softness & electrophilicity indices etc. suggested about to electrophilic and nucleophilic sites. This holistic approach provides further details of compound for several utilities and pharmacological study and use