TY  - BOOK
AU  - Khaled Saad Abdullah Abdelrahman
AU  - Hussein Mohamed Ahmed Moustafa , 
AU  - Huwaida Mohamed Elsayed Hassaneen , 
AU  - Mohamed Elsayed Elshakre , 
TI  - Theoretical, experimental and biological activity studies of some triazolopyrimidine derivatives / 
PY  - 2015///
CY  - Cairo : 
PB  - Khaled Saad Abdullah Abdelrahman , 
KW  - DFT/B3LYP
KW  - TD-DFT
KW  - Triazolo[1,5-a]pyrimidine
N1  - Thesis (M.Sc.) - Cairo University - Faculty of Science - Department of Physical Chemistry; Issued also as CD
N2  - 5,7-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine and  six of its derivatives are investigated experimentally and theoretically  in Gas phase, Dioxane and DMF. The parent compound is  investigated in details with its subsystems to predict the most active  moiety responsible for the ground state properties of the parent  compound and to study the different conjugation extends in the  parent compound. The calculations of compounds 1-7 show that all  the compounds are non-planar. The ground state properties of  compounds 1-7 optimized at B3LYP/6-311G(df,pd) show that  compound 2, which contains the nitro group, is the highest reactive  compound, while compound 7 is the most polar one. The observed  UV spectra in Dioxane and DMF of compounds 1-7 show that the  difference in the spectral features of the studied compounds can be  attributed to the extent of the hyper conjugation of the triazolo[1,5- a]pyrimidine moiety and the nature of the substituent of the two  phenyl groups. Band maxima (n ) and intensities of the spectra are   max 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 predict the electronic transition characters  for the experimental bands observed. Biological activity calculated  show no antifungal activity and a very weak antibacterial activity,  where no noticeable relation can be found between the physical  properties of the studied compounds and their biological activity.
UR  - http://172.23.153.220/th.pdf
ER  -