| 骨显像放射性药物锝-双膦酸盐配合物99mTc-MDP的结构 |
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| 引用本文： | 邱玲,林建国,居学海,贡雪东,罗世能. 骨显像放射性药物锝-双膦酸盐配合物99mTc-MDP的结构[J]. 化学物理学报, 2011, 24(3): 295-304 |
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| 作者姓名： | 邱玲 林建国 居学海 贡雪东 罗世能 |
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| 作者单位： | 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;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;南京理工大学化工学院，分子与材料计算研究所，南京210094;南京理工大学化工学院，分子与材料计算研究所，南京210094;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 |
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| 摘 要： | 运用密度泛函理论方法对锝标记双膦酸盐配合物99mTc-MDP进行了结构预测和计算， 其中MDP代表亚甲基双膦酸. 根据几何异构、构象异构、电荷异构和自旋态异构等特性预测该化合物共有14种异构体. 基于B3LYP/LANL2DZ水平优化的分子结构和计算的总能量，确定了两种稳定异构体，并与实验结构进行了比较. 运用B3LYP/6-31G*(LANL2DZ用于Tc, cc-pVDZ-pp用于Tc)和B3LYP/DGDZVP方法对化合物的稳定结构进行了计算. 理论计算值与实验值吻合较好，而基
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| 关 键 词： | 放射性药物，99mTc-MDP，结构预测，密度泛函理论，基组效应 |
| 收稿时间： | 2011-01-11 |
Structural Investigation of Technetium-Diphosphonate Complex 99mTc-MDP |
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| Ling Qiu,Jian-guo Lin,Xue-hai Ju,Xue-dong Gong and Shi-neng Luo. Structural Investigation of Technetium-Diphosphonate Complex 99mTc-MDP[J]. Chinese Journal of Chemical Physics, 2011, 24(3): 295-304 |
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| Authors: | Ling Qiu Jian-guo Lin Xue-hai Ju Xue-dong Gong Shi-neng Luo |
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| Affiliation: | Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi 214063, China;Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi 214063, China;Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi 214063, China |
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| Abstract: | 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. |
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| Keywords: | Radiopharmaceutical 99mTc-methylenediphosphonate Structural prediction Density functional theory Basis set effect |
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