Synthesis, and Molecular Structure Investigations of a New s-Triazine Derivatives Incorporating Pyrazole/Piperidine/Aniline Moieties
Shawish, I., Soliman, S. M., Haukka, M., Dalbahi, A., Barakat, A., & El-Faham, A. (2021). Synthesis, and Molecular Structure Investigations of a New s-Triazine Derivatives Incorporating Pyrazole/Piperidine/Aniline Moieties. Crystals, 11(12), Article 1500. https://doi.org/10.3390/cryst11121500
Julkaistu sarjassa
CrystalsTekijät
Päivämäärä
2021Oppiaine
Epäorgaaninen ja analyyttinen kemiaEpäorgaaninen kemiaInorganic and Analytical ChemistryInorganic ChemistryTekijänoikeudet
© 2021 the Authors
In this work, we synthesized two new s-triazine incorporates pyrazole/piperidine/aniline moieties. Molecular structure investigations in the light of X-ray crystallography combined with Hirshfeld and DFT calculations were presented. Intermolecular interactions controlling the molecular packing of 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-phenyl-6-(piperidin-1-yl)-1,3,5-triazin-2-amine; 5a and N-(4-bromophenyl)-4-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(piperidin-1-yl)-1,3,5-triazin-2-amine; 5b were analyzed using Hirshfeld calculations. The most dominant interactions are the H...H, N...H and H...C contacts in both compounds. The N...H and H...C interactions in 5a and the N...H, Br...H and H...H interactions in 5b are the most important. In addition, DFT calculations were used to compute the molecular structures of 5a and 5b; then, their electronic properties, as well as the 1H- and 13C-NMR spectra, were predicted. Both compounds are polar where 5a (1.018 Debye) has lower dipole moment than 5b (4.249 Debye). The NMR chemical shifts were calculated and very good correlations between the calculated and experimental data were obtained (R2 = 0.938–0.997).
...
Julkaisija
MDPI AGISSN Hae Julkaisufoorumista
2073-4352Asiasanat
Julkaisu tutkimustietojärjestelmässä
https://converis.jyu.fi/converis/portal/detail/Publication/103780215
Metadata
Näytä kaikki kuvailutiedotKokoelmat
Lisätietoja rahoituksesta
Researchers Supporting Project number (RSP-2021/64), King Saud University, Riyadh, Saudi Arabia.Lisenssi
Samankaltainen aineisto
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
-
Synthesis, X-ray Structure, Conformational Analysis, and DFT Studies of a Giant s-Triazine bis-Schiff Base
Almarhoon, Zainab M.; Al-Zaben, Maha I.; Ben Bacha, Abir; Haukka, Matti; El-Faham, Ayman; Soliman, Saied M. (MDPI AG, 2021)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 ... -
A Novel Na(I) Coordination Complex with s-Triazine Pincer Ligand : Synthesis, X-ray Structure, Hirshfeld Analysis, and Antimicrobial Activity
Yousri, Amal; El-Faham, Ayman; Haukka, Matti; Ayoup, Mohammed Salah; Ismail, Magda M. F.; El Menofy, Nagwan G.; Soliman, Saied M.; Öhrström, Lars; Barakat, Assem; Abu-Youssef, Morsy A. M. (MDPI AG, 2023)The pincer ligand 2,4-bis(3,5-dimethyl-1H-pyrazol-1-yl)-6-methoxy-1,3,5-triazine (bpmt) was used to synthesize the novel [Na(bpmt)2][AuCl4] complex through the self-assembly method. In this complex, the Na(I) ion is ... -
Synthesis, X-ray Crystal Structure and Antimicrobial Activity of Unexpected Trinuclear Cu(II) Complex from s-Triazine-Based Di-Compartmental Ligand via Self-Assembly
Soliman, M. Saied; Lasri, Jamal; Haukka, Matti; Sholkamy, N. Essam; Al-Rasheed, H. Hessa; El-Faham, Ayman (MDPI, 2019)The synthesis and X-ray crystal structure of the trinuclear [Cu3(HL)(Cl)2(NO3)(H2O)5](NO3)2 complex of the s-triazine-based di-compartmental ligand, 2-methoxy-4,6-bis(2-(pyridin-2-ylmsethylene)hydrazinyl)-1,3,5-triazine ... -
Synthesis of a Novel Hydrazone of Thieno[2,3-d]pyrimidine Clubbed with Ninhydrin : X-ray Crystal Structure and Computational Investigations
Altowyan, Mezna Saleh; Haukka, Matti; Soliman, Saied M.; Barakat, Assem; Boraei, Ahmed T. A.; Sopaih, Manar (MDPI AG, 2023)The novel hydrazone-containing thieno[2,3-d]pyrimidine, namely, N′-(1,3-dioxo-1,3-dihydro-2H-inden-2-ylidene)-2-(4-oxo-5,6,7,8-tetrahydrobenzo[4,5]thieno[2,3-d]pyrimidin-3(4H)-yl)acetohydrazide 4 was synthesized in a very ... -
Synthesis and Characterizations of Novel Isatin-s-Triazine Hydrazone Derivatives : X-ray Structure, Hirshfeld Analysis and DFT Calculations
Al-Rasheed, Hessa H.; AL-khamis, Sarah A.; Barakat, Assem; El-Faham, Ayman; Haukka, Matti; Soliman, Saied M. (MDPI AG, 2023)A novel series of isatin-s-triazine hydrazone derivatives has been synthesized and reported herein. The synthetic methodology involved the reaction of s-triazine hydrazine precursors with isatin derivatives in the presence ...
Ellei toisin mainittu, julkisesti saatavilla olevia JYX-metatietoja (poislukien tiivistelmät) saa vapaasti uudelleenkäyttää CC0-lisenssillä.