Research Info

The interactions of the 4-cyclobutyl-7,7-dimethyl-2-phenyl-1,2,4,8,9-hexahydro-3H-pyrazolo[3,4-b]quinolone3,5(6H)-dione with carbon bucky balls were studied on the basis of density functional theory. All calculations were accomplished using the B3LYP/6-311G exchange-correlation functional. Considering the highest and lowest energy occupied molecular orbitals of 4-cyclobutyl-7,7-dimethyl-2-phenyl-1,2,4,8,9-hexahydro-3Hpyrazolo[3,4-b]quinolone-3,5(6H)-dione, calculations were made to. The results were then used to evaluate the 4-cyclobutyl-7,7-dimethyl-2-phenyl-1,2,4,8,9-hexahydro-3H-pyrazolo[3,4-b]quinolone-3,5(6H)-dione– buckyball interactions. The basic chemical interaction between the two was examined via a computational chemistry simulation