Weser Oskar, Veryazov Valera
Institute of Physical Chemistry, University of Göttingen, Göttingen, Germany.
Department of Theoretical Chemistry, Lund University, Lund, Sweden.
Front Chem. 2017 Dec 5;5:111. doi: 10.3389/fchem.2017.00111. eCollection 2017.
Multiconfigurational methods are applied to study electronic properties and structural changes in the highly flexible metal-organic framework MIL53(Cr). Via calculated bending potentials of angles, that change the most during phase transition, it is verified that the high flexibility of this material is not a question about special electronic properties in the coordination chemistry, but about overall linking of the framework. The complex posseses a demanding electronic structure with delocalized spin density, antifferomagnetic coupling and high multi-state character requiring multiconfigurational methods. Calculated properties are in good agreement with known experimental values confirming our chosen methods.
多组态方法被应用于研究高度柔性的金属有机框架MIL-53（Cr）的电子性质和结构变化。通过计算在相变过程中变化最大的角度的弯曲势能，证实了这种材料的高柔性不是配位化学中特殊电子性质的问题，而是框架整体连接的问题。该配合物具有复杂的电子结构，具有离域自旋密度、反铁磁耦合和需要多组态方法的高多态特征。计算得到的性质与已知实验值吻合良好，证实了我们所选用的方法。
