Ab initio and 1H NMR study of the Zn(II) complexes of a nido- and a closo-carboranylporphyrin
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 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 ZnDCP 4- structures. It is suggested that the "cocktail" of isomers possibly enhances the biological activity of tetra(nido-carboranyl) porphyrins, such as ZnDCP4-. Copyright © 2004 Society of Porphyrins & Phthalocyanines.
Publication Source (Journal or Book title)
Journal of Porphyrins and Phthalocyanines
Bobadova-Parvanova, P., Oku, Y., Wickramasinghe, A., Hall, R., & Vicente, M. (2004). Ab initio and 1H NMR study of the Zn(II) complexes of a nido- and a closo-carboranylporphyrin. Journal of Porphyrins and Phthalocyanines, 8 (7), 996-1006. https://doi.org/10.1142/S1088424604000362