Ab initio and 1H NMR study of the Zn(II) complexes of a nido- and a closo-carboranylporphyrin
Ab initio and 1H NMR study of the Zn(II) complexes of a nido- and a closo-carboranylporphyrin
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DOI：
10.1142/s1088424604000362
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发表时间：
2004-01-01
影响因子：
1.5
通讯作者：
Vicente, MGH
中科院分区：
文献类型：
--
作者：
Bobadova-Parvanova, P;Oku, Y;Vicente, MGH
报道了一种有望用于肿瘤的硼中子俘获治疗的Nido-Carboranylporrin及其闭合前体的从头算研究。中性的ZnDCP被认为是以3种立体异构体的混合物存在的，碱诱导的脱碳反应产生了四阴离子的ZnDCP4-，作为异构体的复杂混合物。H-1核磁共振数据和从头计算支持这些发现。轴向吡啶配体在ZnDCP4-中的位置和Nido-Carborane笼子开口面上内氢原子的取向对结构的总能量有显著的影响。结果表明，同分异构体的“鸡尾酒”可能增强了四(NIDO-Carboranyl)卟啉的生物活性，如ZnDCP4-。版权所有(C)2004年，卟啉A酞菁协会。
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. H-1 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 enhances the biological activity of tetra(nido-carboranyl)porphyrins, such as ZnDCP4-. Copyright (c) 2004 Society of Porphyrins A Phthalocyanines.