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

Abstract A new compound, 1,3‐bis(4‐chlorophenyl)‐5‐(4‐chlorobenzyl)‐1,3,5‐triazinane, C 22 H 20 Cl 3 N 3 (I), was synthesized, and its structure was determined by X‐ray diffraction, along with various spectroscopic methods, UV‐VIS, FT‐IR, NMR 1 H and 13 C. 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 P 2 1 /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.

• crystal structure
• Hirshfeld surface analysis
• intermolecular interactions
• two-dimensional fingerprint plots
• DFT geometry optimization
• vibrational frequencies
• natural bond orbital analysis
• molecular docking
• organic synthesis

• Crystal structures of chemical compounds
• Synthesis and Characterization of Heterocyclic Compounds
• Nonlinear Optical Materials Research
• crystal structure
• Hirshfeld surface analysis
• intermolecular interactions
• two-dimensional fingerprint plots
• DFT geometry optimization
• vibrational frequencies
• natural bond orbital analysis
• molecular docking
• Inorganic Chemistry
• Organic Chemistry
• Electronic, Optical and Magnetic Materials
• Chemistry
• Materials Science