Insight into the structure and stability of Tc and Re DMSA complexes: A computational study

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• 作者：Daniel Herná ; ndez-Valdé ; s^a ; ^b ; Alejandro Blanco-Gonzá ; lez^a ; Ariel Garcí ; a-Fleitas^a ; Zalua Rodrí ; guez-Riera^a ; Giuseppe Meola^b ; Roger Alberto^b ; Ulises Já ; uregui-Haza^a ; ^{ulises.jauregui@infomed.sld.cu} ; ^{ulises@instec.cu}
• 关键词：DFT calculation ; DMSA ; Re and Tc complexes ; Radiopharmaceuticals
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：71
• 期：Complete
• 页码：167-175
• 全文大小：1491 K
• 卷排序：71

文摘

Structural and stability DFT calculation of Tc and Re DMSA complexes are reported. MAS-3 is proposed as new more stable structure to 99mTc(III)-DMSA radiopharmaceutical. AIM confirmed that strongest metal-ligand interactions are obtained for MAS-3 complex. Tc(V)-DMSA isomers are more stable than Tc(III)-DMSA complexes. The strength of MO and MS bonds goes from pure dative bonds to weak interactions.