Abstract
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 the DFT studies of the reported compound. The crystal unit cell parameters of 4 are a = 8.1139(2) Å, b = 11.2637(2) Å, c = 45.7836(8) Å. The unit cell volume is 4184.28(15) Å3 and Z = 4. It crystallized in the orthorhombic crystal system and Pbca space group. The O…H, N…H, C…H, H…H and C…C intermolecular contacts which affect the crystal stability were quantitatively analyzed using Hirshfeld calculations. Their percentages were calculated to be 9.8, 15.8, 23.7, 46.4, and 1.6% from the whole contacts occurred in the crystal, respectively. Conformational analysis was performed using DFT calculations for 17 suggested conformers and the most stable conformer was found to be the one which is stabilized by two intramolecular O-H…N hydrogen bonding interactions. This conclusion was further revealed by natural bond orbital calculations.
Highlights
Given the effectual reactivity of TCT with a diversity of nucleophiles, it is regularly used in organic synthesis as template to access numerous molecular systems [1,2]
Some new s-triazine based chalcones and their derivatives were found to work as potent antimicrobial, anti-cancer and anti-malarial agents [4,5,6,7,8,9]
The compound crystallized in the orthorhombic crystal system and Pbca space group with unit cell parameters of a = 8.1139(2)
Summary
Given the effectual reactivity of TCT (cyanuric chloride, 2,4,6-trichlorotriazine) with a diversity of nucleophiles, it is regularly used in organic synthesis as template to access numerous molecular systems [1,2]. The two connected nitrogen atoms (-CH=N-N-) are of distinct nature and the C=N that is conjugated with a lone pair of the second nitrogen are responsible for their properties [10,11,12,13,14,15,16]. This family of compounds are regularly used as polydentate chelating agents that form a diversity of complexes with a range of different metals [17,18,19]
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