Hirshfeld surface analysis, interaction energy calculation and spectroscopical study of 3-chloro-3-methyl-r(2),c(6)-bis(p-tolyl)piperidin-4-one using DFT approaches

The optimized molecular structure, vibrational frequencies, and related vibrational assignments of 3-chloro-3-methyl-r(2),c(6)-bis(p-tolyl)piperidine-4-one (CMTP) have been studied experimentally and the-oretically using the Density Functional Theory (DFT) technique. The experimental bands were assigned and analyzed using the DFT technique B3LYP/6-311 ++ G(d,p) based on the scaled theoretical wavenum-ber. hyperconjugative interactions contribute to stability, which leads to NLO activity and Natural Bond Orbital (NBO) analysis was used to investigate charge delocalization. Charge transfer occurs within the molecule, according to the estimated HOMO and LUMO energies. The Hirshfeld surfaces of CMTP were illustrated and discussed, including d(i), d(e), d(norm), shape index, and curvedness. The interaction energies and energy frames were computed and analyzed in detail. (C) 2021 Elsevier B.V. All rights reserved.

Automated summary

The molecular structure, vibrational frequencies, and stability of CMTP were studied experimentally and theoretically using DFT technique. Hyperconjugative interactions contribute to stability and NLO activity, with charge delocalization investigated through NBO analysis. The study also analyzed the Hirshfeld surfaces, interaction energies, and energy frames of CMTP in detail.