7338-79-6Relevant academic research and scientific papers
Synthesis, characterization, DFT and TD-DFT study of novel bis(5,6-diphenyl-1,2,4-triazines)
Abou Kana, Maram T. H.,Ebeid, El-Zeiny M.,El-Daly, Samy A.,Elwahy, Ahmed H. M.,Mohamed, Adel A.,Sakr, Mahmoud A. S.
, (2020/10/07)
Due to the numerous biological as well as pharmacological activities of 1,2,4-triazine derivatives, we reported a synthesis of novel series of bis(5,6-diphenyl-1,2,4-triazines) via alkylation of 5,6-diphenyl-1,2,4-triazine-3(4H)-thione with the appropriate bis(halo) compounds in ethanolic KOH. The chemical structures of these compounds were confirmed by spectroscopic techniques. The absorption and excited-emission spectra of the studied novel series were monitored experimentally in ethanol solvent. The molecular structures of these triazines were optimized using B3LYP/6–31G(d) level of theory. The electronic absorption and emission spectra of the novel compounds, in gas and ethanol solvent, were calculated using time dependent density functional theory (TDDFT) at mPW1PW91/ 6–31 G (d) level. The obtained theoretical results were compared to experimental ones. The results show that, the computational optical properties of the studied novel series are in agreement with experimental results.
Synthesis, crystal structures and spectroscopic properties of triazine-based hydrazone derivatives; a comparative experimental-theoretical study
Arshad, Muhammad Nadeem,Bibi, Aisha,Mahmood, Tariq,Asiri, Abdullah M.,Ayub, Khurshid
, p. 5851 - 5874 (2015/05/13)
We report here a comparative theoretical and experimental study of four triazine-based hydrazone derivatives. The hydrazones are synthesized by a three step process from commercially available benzil and thiosemicarbazide. The structures of all compounds were determined by using the UV-Vis., FT-IR, NMR (1H and 13C) spectroscopic techniques and finally confirmed unequivocally by single crystal X-ray diffraction analysis. Experimental geometric parameters and spectroscopic properties of the triazine based hydrazones are compared with those obtained from density functional theory (DFT) studies. The model developed here comprises of geometry optimization at B3LYP/6-31G (d, p) level of DFT. Optimized geometric parameters of all four compounds showed excellent correlations with the results obtained from X-ray diffraction studies. The vibrational spectra show nice correlations with the experimental IR spectra. Moreover, the simulated absorption spectra also agree well with experimental results (within 10-20 nm). The molecular electrostatic potential (MEP) mapped over the entire stabilized geometries of the compounds indicated their chemical reactivates. Furthermore, frontier molecular orbital (electronic properties) and first hyperpolarizability (nonlinear optical response) were also computed at the B3LYP/6-31G (d, p) level of theory.
