Quantum Chemical, Vibrational Spectroscopic and Molecular Docking Studies of 1-(Diphenylmethyl)Piperazine

• Published in: Polycyclic aromatic compounds Vol. 42; no. 5; pp. 2672 - 2692
• Main Authors: Raajaraman, B R., Sheela, N. R., Muthu, S.
• Format: Journal Article
• Language: English
• Published: Philadelphia Taylor & Francis 28.05.2022; Taylor & Francis Ltd
• Subjects: Anticancer properties; Antitumor activity; Density functional theory; DFT; Dipole moments; Electrostatic properties; Energy value; Filaggrin; Ligands; MEP; Molecular docking; Molecular orbitals; NBO; NLO; Nonlinear optics; Optical properties; Piperazine; Polarizability; Proteins; Quantum chemistry; Stability analysis; TD-DFT

The experimental spectral studies and quantum level theoretical studies were carried out by Density Functional Theory on the compound 1-(diphenylmethyl)piperazine (1DPMP). The optimized geometry and the vibrational frequencies have been computed by the Density Functional Theory with B3LYP method and...