Spectroscopic (FT-IR and FT-Raman), quantum computational (DFT) and molecular docking studies on 2(E)-(4-N,N-dimethylaminobenzylidene)-5-methylcyclohexanone

Density functional theory (DFT) has become a powerful tool in the investigation of the molecular structure and vibrational spectrum of the compound. Fourier transform infrared (FT-IR) and Fourier transform Raman (FT-Raman) spectra of the title compound were recorded experimental and theoretical study has been done by quantum computational calculations of DFT using Gaussian software package. The structural, vibrational and electronic properties of the title compound were presented using the B3LYP method with 6-311++G(d,p) basis set. The geometry of the title compound was optimized. The experimental vibrational spectra were compared with the calculated spectra and each wave number was assigned on the basis of potential energy distribution (PED). Molecular electrostatic potential for the title compound was calculated to predict the reactive sites for electrophilic and nucleophilic attack. Energy band gap of 3.62 eV was calculated from HOMO-LUMO energies and the charge transfer within the molecules was confirmed. The linear polarizability (a) and the first order hyperpolarizability (b) values of the investigated molecule have been calculated and the title compound exhibits NLO property. The biological activity has been confirmed theoretically for the treatment of lung cancer.