One pot synthesis, molecular structure and spectroscopic studies (X-ray, IR, NMR, UV-Vis) of novel 2-(4,6-dimethoxy-1,3,5-triazin-2-yl) amino acid ester derivatives.

摘要: Novel series of 2-(4,6-dimethoxy,1,3,5-triazin-2-yl) amino acid ester derivatives were synthesized using simple one pot method in methanol. The products obtained high yields and purities as observed from their spectral data, elemental analyses, GC-MS X-ray crystallographic analysis. B3LYP/6-311G(d,p) calculated molecular structures are well correlated with the geometrical parameters analyses. spectroscopic properties such IR vibrational modes, NMR chemical shifts UV-Vis electronic transitions discussed both experimentally theoretically. frequencies showed good correlations experimental data (R(2)=0.9961-0.9995). spectra assigned based on TD-DFT results. Intense transition band is at 198.1 nm (f=0.1389), 204.2 (f=0.2053), 205.0 (f=0.1704) 205.7 (0.2971) for compounds 6a-i, respectively. orbital energy levels contributed longest wavelength explained. For all compounds, wavelengths red compared to calculations due solvent effect. GIAO method. NBO analyses performed predict stabilization energies electron delocalization processes occur studied systems.