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Ab Initio And 1H Nmr Study Of The Zn(Ii) Complexes Of A Nido- And A Closo-Carboranylporphyrin, Petia Bobadova-Parvanova, Yuko Oku, Anura Wickramasinghe, Randall W. Hall, Graca H. Vicente
Ab Initio And 1H Nmr Study Of The Zn(Ii) Complexes Of A Nido- And A Closo-Carboranylporphyrin, Petia Bobadova-Parvanova, Yuko Oku, Anura Wickramasinghe, Randall W. Hall, Graca H. Vicente
Randall W. Hall
n ab initio study of a promising nido-carboranylporphyrin for the boron neutron capture therapy of tumors, and of its closo precursor is reported. Base-induced deboronation of neutral ZnDCP, believed to exist as a mixture of 3 stereoisomers, produces the tetraanionic ZnDCP4- as a complex mixture of isomers. 1H NMR data and ab initio calculations support these findings. The position of the axial pyridine ligand in ZnDCP4- and the orientation of the endo hydrogen atoms on the open faces of the nido-carborane cages significantly influence the total energy of the ZnDCP4- structures. It is suggested that the "cocktail" of isomers possibly …