Zhang Congjie, Tian Zeqiong, Jia Wenhong
Key Laboratory of Macromolecular Science of Shaanxi Province, School of Chemistry & Chemical Engineering, Shaanxi Normal University, Xi'an 710062, China.
J Phys Chem A. 2021 Jan 28;125(3):843-847. doi: 10.1021/acs.jpca.0c10544. Epub 2021 Jan 14.
A family of novel compounds with planar tetracoordinate silicon (ptSi) supported by B-heterocyclic carbenes (BHCs) have been theoretically investigated. The lowest energy molecules (, , and ) with single ptSi are a triplet. We further designed 1D and 2D compounds with multi-ptSi atoms by condensation of along latitudinal () and longitudinal () directions. The lowest energy 1D compounds prefer to be zigzag conformation along the direction. The lowest energy 2D compounds ( ≥ ) are zigzag conformation along both and directions. The total spin quantum number (S) of the lowest energy compounds with ptSi is equal to the number of ptSi. Thus, the compounds with ptSi stabilized by BHCs are magnetic. The singly occupied molecular orbitals (SOMOs) of such compounds are mainly the linear combination of the 3p orbitals of ptSi, indicating that the magnetism of the compounds originates from ptSi.
对一类由硼杂环卡宾（BHCs）支撑的具有平面四配位硅（ptSi）的新型化合物进行了理论研究。具有单个ptSi的能量最低的分子（、和）是三重态。我们通过沿纬度（）和经度（）方向缩合进一步设计了具有多个ptSi原子的一维和二维化合物。能量最低的一维化合物倾向于沿方向呈锯齿形构象。能量最低的二维化合物（≥）沿和方向均为锯齿形构象。具有ptSi的能量最低的化合物的总自旋量子数（S）等于ptSi的数量。因此，由BHCs稳定的具有ptSi的化合物具有磁性。此类化合物的单占据分子轨道（SOMOs）主要是ptSi的3p轨道的线性组合，表明化合物的磁性源于ptSi。
