Mahmoudi Ghodrat, Masoudiasl Ardavan, Babashkina Maria G, Frontera Antonio, Doert Thomas, White Jonathan M, Zangrando Ennio, Zubkov Fedor I, Safin Damir A
Department of Chemistry, Faculty of Science, University of Maragheh, P.O. Box 55181-83111, Maragheh, Iran.
Dalton Trans. 2020 Dec 22;49(48):17547-17551. doi: 10.1039/d0dt03938a.
A new coordination polymer [Hg(LI)I]n (1) and a new discrete coordination complex [Hg(HLII)I2] (2) are synthesized and X-ray characterized. The existence of positive π-holes at the spodium atoms in both compounds is evidenced by DFT calculations. In 1, a Hg-S semicoordination bond and a HgI spodium bond are formed at opposite sides of the π-hole. In 2, two different HgI spodium bonds are formed at both sides of the π-hole. This is the first study describing structure-guiding π-hole spodium bonding.
合成了一种新型配位聚合物[Hg(LI)I]n (1)和一种新型离散配位络合物[Hg(HLII)I2] (2)，并通过X射线对其进行了表征。密度泛函理论计算证明了两种化合物中spodium原子上正π-空穴的存在。在1中，Hg-S半配位键和HgI spodium键在π-空穴的相对两侧形成。在2中，两种不同的HgI spodium键在π-空穴的两侧形成。这是首次描述结构导向的π-空穴spodium键合的研究。
