Structural Investigation of Technetium-Diphosphonate Complex 99mTc-MDP  

骨显像放射性药物锝-双膦酸盐配合物99mTc-MDP的结构

作　　者：邱玲[1] 林建国[1] 居学海[2] 贡雪东[2] 罗世能[1] 

机构地区：[1]江苏省原子医学研究所,卫生部核医学重点实验室,江苏省分子核医学重点实验室,无锡214063 [2]南京理工大学化工学院,分子与材料计算研究所,南京210094

出　　处：《Chinese Journal of Chemical Physics》2011年第3期295-304,I0003,共11页化学物理学报（英文）

基　　金：This work was supported by the National Natural Science Foundation of China （No.20801024 and No.21001055）, the Natural Science Foundation of Jiangsu Province （No.BK2009077）, and the Science Foundation of Health Department of Jiangsu Province （No.H200963）.

摘　　要：Density functional theory method has been employed to investigate the structures of the prototypical technetium-labeled diphosphonate complex 99mTc-MDP, where MDP represents methylenediphosphonic acid. A total of 14 trial structures were generated by allowing for the geometric, conformational, charge, and spin isomerism. Based on the optimized structures and calculated energies at the B3LYP/LANL2DZ level, two stable isomers were determined for the title complex. And they were further studied systematically in comparison with the experimental structure. The basis sets 6-31G＊（LANL2DZ for Tc）, 6-31G＊（cc-pVDZ-pp for Tc）, and DGDZVP have also been employed in combination with the B3LYP functional to study the basis set effect on the geometries of isomers. The optimized structures agree well with the available experimental data, and the bond lengths are more sensitive to the basis set than the bond angles. The charge distributions were studied by the Mulliken population analysis and natural bond orbital analysis. The results reflect a significant ligand-to-metal electron donation.

关 键 词：RADIOPHARMACEUTICAL 99mTc-methylenediphosphonate Structural prediction Density functional theory Basis set effect 

分 类 号：O[理学]