Title

Ab initio and 1H NMR study of the Zn(II) complexes of a nido- and a closo-carboranylporphyrin

Document Type

Conference Proceeding

Publication Date

1-1-2004

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 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

First Page

996

Last Page

1006

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