Conformation and vibrational spectroscopic analysis of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) by DFT method: A potent anti-Parkinson's, anti-lung cancer, and anti-human infectious agent.

ABSTRACT: The potential of 2,6-bis(4-fluorophenyl)-3,3-dimethylpiperidin-4-one (BFDP) as an anti-Parkinson's, anti-lung cancer, and anti-human infectious agent was extensively assessed in the current study. To accomplish this, the compound BFDP was synthesised and analysed using several spectroscopic approaches, such as NMR, mass and FT-IR spectral studies. The computational calculations for the molecule were carried out using density functional theory (DFT) at the B3LYP/6-311G++ (d,p) level of theory. A X-ray diffraction (XRD) study allows us to analyse the crystalline structure of our BFDP molecule. Intermolecular interactions were assessed using 3D Hirshfeld surfaces (3D-HS) and 2D fingerprint plots. AIM and NCI-RDG were done using quantum calculations and the DFT technique, and topological ELF a

SUBMITTER: Arumugam T 

PROVIDER: S-EPMC10637958 | biostudies-literature | 2023 Nov

REPOSITORIES: biostudies-literature