TY  - BOOK
AU  - Abdelrahim Zayed Abdelsamad Moussa 
AU  - Hussein Mohamed Ahmed Moustafa , 
AU  - Mohamed Elsayed Elshakre , 
AU  - Walid Mohamed Ibrahim Hassan , 
TI  - Theoretical, experimental and biological activity studies  of some benzimidazolopyrimidine derivatives / 
PY  - 2015///
CY  - Cairo : 
PB  - Abdelrahim Zayed Abdelsamad Moussa , 
KW  - DFT/B3LYP
KW  - Pyrimido[1,2-a] benzimidazoles
KW  - TD-DFT
N1  - Thesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry; Issued also as CD
N2  - 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
UR  - http://172.23.153.220/th.pdf
ER  -