抗肿瘤多酸[Mo_7O_(24)]^(6-)还原位置的理论研究

Theoretical Study on the Reduced Site of Antitumor Polyoxomolybdate [Mo_7O_(24)]^(6-)

用密度泛涵理论的离散变分方法 (DFT -DVM) ,对 [Mo7O2 4]6-及其光还原产物 [Mo7O2 3 (OH) ]6-的电子结构进行了系统的计算。结果表明 ,[Mo7O2 4]6-中处于中心位置的Mo原子被还原的可能性最大。这与T .

The discrete variational method together with density functional theory (DFT-DVM) was employed to calculate the electronic structures of anion [Mo 7O 24 ] 6- and it's reduced form [Mo 7O 23 (OH)] 6- so as to clarify the question. The calculation results indicate that the most possible reduced metal atom should be the molybdenum atom located in the center of the anion [Mo 7O 24 ] 6- . The conclusion is different from that of T. Yamase.