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Abstract
Ground state properties of 2,4-diphenyl-1,4-dihydro- benzo[4,5]imidazo[1,2-a]pyrimidine, compound 1, and its derivatives are investigated experimentally and theoretically in Dioxane and DMF. The calculations show that all the studied compounds (1-7) are non-planar, resulting in a significant impact on the electronic and structural properties. The ground state properties of compounds 1-7 at B3LYP/6-311G (d, p) show that compound 5 has the lowest EHOMO, ELUMO, and xE indicating high- est reactivity. Compound 7 is found to have the highest polarity. The observed UV spectra in Dioxane and DMF of compounds 1-4 show 2 bands, while compounds 5-7 show 4 bands in both solvents. Band maxima ({u210C} max) and intensities of the spectra are found to have solvent dependence reflected as blue and red shifts. The theoretical spectra computed at TD-B3LYP/6- 311G (d, p) in gas phase, Dioxane and DMF nicely reproduce the observed spectra. selected compounds 1, 2, 5 and 6 have made biological activity test. The tested compounds have antibacterial activity in the arrangement 1, 2, 5 and 6 but don{u2019}t have any antifungal activities on the tested microorganisms