Synthesis, Characterization, Hirshfeld Surface Analysis, DFT Study and Molecular Docking of 1,3‐Bis(4‐chlorophenyl)‐ 5‐(4‐chlorobenzyl)‐1,3,5‐triazinane

Abstract

AbstractA new compound, 1,3‐bis(4‐chlorophenyl)‐5‐(4‐chlorobenzyl)‐1,3,5‐triazinane, C22H20Cl3N3 (I), was synthesized, and its structure was determined by X‐ray diffraction, along with various spectroscopic methods, UV‐VIS, FT‐IR, NMR 1H and 13C. The crystal belongs to the monoclinic system with a=7.1503 (5) Å; b=12.9506(10) Å; c=21.9709 (16) Å; β=96.637(2)° and space group P21/c. Hirshfeld surface analysis and two‐dimensional fingerprint plots were used to quantify the interatomic interactions present in the crystal. The molecular structure of (I) was determined by DFT calculations using the BP86‐D functional and a TZP basis set. The geometry optimizations and vibrational frequencies were calculated, and Natural atomic orbital charges were investigated using NBO 6.0 program.