Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base

The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)bis(hydrazin-2-yl-1-ylidene))bis(methanylylidene))diphenol 4, characterization, and DFT studies reported compound. crystal unit cell parameters 4 are a = 8.1139(2) Å, b 11.2637(2) c 45.7836(8) Å. volume is 4184.28(15) Å3 Z 4. It crystallized in orthorhombic system Pbca space group. O…H, N…H, C…H, H…H C…C intermolecular contacts which affect stability were quantitatively analyzed using Hirshfeld calculations. Their percentages calculated to be 9.8, 15.8, 23.7, 46.4, 1.6% from whole occurred crystal, respectively. Conformational analysis was performed calculations for 17 suggested conformers most stable conformer found one stabilized by two intramolecular O-H…N hydrogen bonding interactions. This conclusion further revealed natural bond orbital