Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base
Almarhoon, Z. M., Al-Zaben, M. I., Ben Bacha, A., Haukka, M., El-Faham, A., & Soliman, S. M. (2021). Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base. Crystals, 11(11), Article 1418. https://doi.org/10.3390/cryst11111418
Julkaistu sarjassa
CrystalsTekijät
Päivämäärä
2021Oppiaine
Epäorgaaninen ja analyyttinen kemiaEpäorgaaninen kemiaInorganic and Analytical ChemistryInorganic ChemistryTekijänoikeudet
© 2021 by the authors.
Licensee MDPI, Basel, Switzerland.
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.
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Julkaisija
MDPI AGISSN Hae Julkaisufoorumista
2073-4352Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/103780628
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Lisätietoja rahoituksesta
Deanship of Scientific Research at King Saud University for funding (RGP-070).Lisenssi
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