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- W2078608525 abstract "An 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 ZnDCP 4- as a complex mixture of isomers. 1 H NMR data and ab initio calculations support these findings. The position of the axial pyridine ligand in ZnDCP 4- and the orientation of the endo hydrogen atoms on the open faces of the nido-carborane cages significantly influence the total energy of the ZnDCP 4- structures. It is suggested that the cocktail of isomers possibly enhances the biological activity of tetra(nido-carboranyl)porphyrins, such as ZnDCP 4- ." @default.
- W2078608525 created "2016-06-24" @default.
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- W2078608525 date "2004-07-01" @default.
- W2078608525 modified "2023-09-27" @default.
- W2078608525 title "Ab initio and 1H NMR study of the Zn(II) complexes of a nido- and a closo-carboranylporphyrin" @default.
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- W2078608525 doi "https://doi.org/10.1142/s1088424604000362" @default.
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