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Synthesis, crystal structure, and DFT study of (E)-N2,N2-dimethyl-6-styryl-1,3,5-triazine-2,4-diamine and (E)-N-(4-(dimethylamino)-6-styryl-1,3,5-triazin-2-yl) acetamide.
- Source :
-
Molecular Crystals & Liquid Crystals . 2024, Vol. 768 Issue 1, p159-169. 11p. - Publication Year :
- 2024
-
Abstract
- (E)-N2,N2-dimethyl-6-styryl-1,3,5-triazine-2,4-diamine and (E)-N-(4-(dimethylamino)-6-styryl-1,3,5-triazin-2-yl) acetamide are important intermediates for the synthesis of triazine compounds. The structure of the target compounds were confirmed using 1H NMR, 13C NMR, HRMS and FT-IR spectroscopy. The precise structure of (E)-N2,N2-dimethyl-6-styryl-1,3,5-triazine-2,4-diamine and (E)-N-(4-(dimethylamino)-6-styryl-1,3,5-triazin-2-yl) acetamide were analyzed using single-crystal X-ray diffraction. The molecular structures were further calculated using density functional theory (DFT), which were compared with the X-ray diffraction value. The results of the conformational analysis indicate that the molecular structures optimized by DFT were consistent with the crystal structures determined by single crystal X-ray diffraction. In addition, the molecular electrostatic potential and frontier molecular orbitals of the title compounds were further investigated by DFT, and some physicochemical properties of the compounds are revealed. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 15421406
- Volume :
- 768
- Issue :
- 1
- Database :
- Academic Search Index
- Journal :
- Molecular Crystals & Liquid Crystals
- Publication Type :
- Academic Journal
- Accession number :
- 174276667
- Full Text :
- https://doi.org/10.1080/15421406.2023.2235864