6533b832fe1ef96bd129a3a7
RESEARCH PRODUCT
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base
Saied M. SolimanMatti HaukkaAyman El-fahamAbir Ben BachaZainab M. AlmarhoonMaha I. Al-zabensubject
General Chemical EngineeringInorganic ChemistryCrystalchemistry.chemical_compounds-triazineNBOGeneral Materials Sciencebis-Schiff basetyppiyhdisteetheterosykliset yhdisteetConformational isomerismkemiallinen synteesiSchiff baseCrystallography<i>s</i>-triazineChemistryHydrogen bondtiheysfunktionaaliteoriaIntermolecular forceconformational analysisHirshfeld analysiskiteetCondensed Matter Physics<i>bis</i>-Schiff baseCrystallographyQD901-999Intramolecular forceOrthorhombic crystal systemröntgenkristallografiaNatural bond orbitaldescription
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.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-11-20 | Crystals |