Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant <i>s</i>-Triazine <i>bis</i>-Schiff Base
The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)<i>bis</i>(hydrazin-2-yl-1-ylidene))<i>bis</i>(methanylylidene))diphenol <b>4</b>, characterization, and the DFT studies of the reported compound. The crystal unit cell par...
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2021
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oai:doaj.org-article:838fde9d0a8c4dcda687255b76aec44d2021-11-25T17:19:36ZSynthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant <i>s</i>-Triazine <i>bis</i>-Schiff Base10.3390/cryst111114182073-4352https://doaj.org/article/838fde9d0a8c4dcda687255b76aec44d2021-11-01T00:00:00Zhttps://www.mdpi.com/2073-4352/11/11/1418https://doaj.org/toc/2073-4352The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)<i>bis</i>(hydrazin-2-yl-1-ylidene))<i>bis</i>(methanylylidene))diphenol <b>4</b>, characterization, and the DFT studies of the reported compound. The crystal unit cell parameters of <b>4</b> are a = 8.1139(2) Å, b = 11.2637(2) Å, c = 45.7836(8) Å. The unit cell volume is 4184.28(15) Å<sup>3</sup> and Z = 4. It crystallized in the orthorhombic crystal system and <i>Pbca</i> 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.Zainab M. AlmarhoonMaha I. Al-ZabenAbir Ben BachaMatti HaukkaAyman El-FahamSaied M. SolimanMDPI AGarticle<i>s</i>-triazine<i>bis</i>-Schiff baseconformational analysisHirshfeld analysisNBOCrystallographyQD901-999ENCrystals, Vol 11, Iss 1418, p 1418 (2021) |
| institution |
DOAJ |
| collection |
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| topic |
<i>s</i>-triazine <i>bis</i>-Schiff base conformational analysis Hirshfeld analysis NBO Crystallography QD901-999 |
| spellingShingle |
<i>s</i>-triazine <i>bis</i>-Schiff base conformational analysis Hirshfeld analysis NBO Crystallography QD901-999 Zainab M. Almarhoon Maha I. Al-Zaben Abir Ben Bacha Matti Haukka Ayman El-Faham Saied M. Soliman Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant <i>s</i>-Triazine <i>bis</i>-Schiff Base |
| description |
The current work involves the synthesis of 2,2′-(6-(piperidin-1-yl)-1,3,5-triazine-2,4-diyl)<i>bis</i>(hydrazin-2-yl-1-ylidene))<i>bis</i>(methanylylidene))diphenol <b>4</b>, characterization, and the DFT studies of the reported compound. The crystal unit cell parameters of <b>4</b> are a = 8.1139(2) Å, b = 11.2637(2) Å, c = 45.7836(8) Å. The unit cell volume is 4184.28(15) Å<sup>3</sup> and Z = 4. It crystallized in the orthorhombic crystal system and <i>Pbca</i> 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. |
| format |
article |
| author |
Zainab M. Almarhoon Maha I. Al-Zaben Abir Ben Bacha Matti Haukka Ayman El-Faham Saied M. Soliman |
| author_facet |
Zainab M. Almarhoon Maha I. Al-Zaben Abir Ben Bacha Matti Haukka Ayman El-Faham Saied M. Soliman |
| author_sort |
Zainab M. Almarhoon |
| title |
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant <i>s</i>-Triazine <i>bis</i>-Schiff Base |
| title_short |
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant <i>s</i>-Triazine <i>bis</i>-Schiff Base |
| title_full |
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant <i>s</i>-Triazine <i>bis</i>-Schiff Base |
| title_fullStr |
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant <i>s</i>-Triazine <i>bis</i>-Schiff Base |
| title_full_unstemmed |
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant <i>s</i>-Triazine <i>bis</i>-Schiff Base |
| title_sort |
synthesis, x-ray structure, conformational analysis, and dft studies of a giant <i>s</i>-triazine <i>bis</i>-schiff base |
| publisher |
MDPI AG |
| publishDate |
2021 |
| url |
https://doaj.org/article/838fde9d0a8c4dcda687255b76aec44d |
| work_keys_str_mv |
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