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Theoretical, experimental and biological activity studies of some benzimidazolopyrimidine derivatives / Abdelrahim Zayed Abdelsamad Moussa ; supervised Hussein M. A. Moustafa , Mohamed E. Elshakre , Walid Mohamed Ibrahim Hassan

By: Contributor(s): Material type: TextTextLanguage: English Publication details: Cairo : Abdelrahim Zayed Abdelsamad Moussa , 2015Description: 128 P. : charts , facsimiles ; 25cmOther title:
  • دراسات نظرية و عملية لبعض مشتقات البزايميدازولوبيريميدين و نشاطها البيولوجى [Added title page title]
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  • Issued also as CD
Dissertation note: Thesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry Summary: 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
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Thesis Thesis قاعة الرسائل الجامعية - الدور الاول المكتبة المركزبة الجديدة - جامعة القاهرة Cai01.12.11.M.Sc.2015.Ab.T (Browse shelf(Opens below)) Not for loan 01010110069667000
CD - Rom CD - Rom مخـــزن الرســائل الجـــامعية - البدروم المكتبة المركزبة الجديدة - جامعة القاهرة Cai01.12.11.M.Sc.2015.Ab.T (Browse shelf(Opens below)) 69667.CD Not for loan 01020110069667000

Thesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry

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

Issued also as CD

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