期刊
JOURNAL OF CHEMICAL PHYSICS
卷 123, 期 24, 页码 -出版社
AMER INST PHYSICS
DOI: 10.1063/1.2139997
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资金
- NIGMS NIH HHS [P20 GM072048-07] Funding Source: Medline
The use of organically chelated lanthanides in diagnosis and treatment is a rapidly growing field in medicine. In order to gain a deeper understanding into the properties of these chelates, particularly spectroscopic, density-functional calculations have been performed on a series of lanthanide ions chelated with 1,4,7,10-tetraazacyclododecane-1,4,7,10-tetraacetic acid. Based on the results of these calculations, it has been concluded that the local symmetry experienced by the chelated lanthanide ion may be treated as being axial, which will make the interpretation of their spectroscopic properties greatly simplified. It has also been suggested that the so-called capping water molecule at the ninth coordination position of the lanthanide is hydrogen bonded to the acetate oxygens of the sidearms, rather than coordinated as the ninth ligand of the lanthanide. (c) 2005 American Institute of Physics.
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