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Structural Investigation of Technetium-Diphosphonate Complex 99mTc-MDP
Ling Qiu*,Jian-guo Lin,Xue-hai Ju,Xue-dong Gong,Shi-neng Luo
Author NameAffiliationE-mail
Ling Qiu* Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi 214063, China qiulingwx@gmail.com 
Jian-guo Lin Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi 214063, China  
Xue-hai Ju Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
Xue-dong Gong Institute for Computation in Molecular and Material Science, School of Chemical Engineering, Nanjing University of Science and Technology, Nanjing 210094, China  
Shi-neng Luo Key Laboratory of Nuclear Medicine, Ministry of Health, Jiangsu Key Laboratory of Molecular Nuclear Medicine, Jiangsu Institute of Nuclear Medicine, Wuxi 214063, China  
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.
Key words:  Radiopharmaceutical, 99mTc-methylenediphosphonate, Structural prediction, Density functional theory, Basis set effect
FundProject:
骨显像放射性药物锝-双膦酸盐配合物99mTc-MDP的结构
邱玲*,林建国,居学海,贡雪东,罗世能
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
关键词:  放射性药物,99mTc-MDP,结构预测,密度泛函理论,基组效应
DOI:10.1088/1674-0068/24/03/295-304
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