Host-Guest Symmetry Matching in Two Crystalline Magnesium Sulfate Oxalates Obtained Via a Solvent-Free Route.
Host-Guest Symmetry Matching in Two Crystalline Magnesium Sulfate Oxalates Obtained Via a Solvent-Free Route.
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DOI：
10.1021/acs.inorgchem.3c00412
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发表时间：
2023-04
影响因子：
4.6
通讯作者：
Xuemei Wen;Ying Long;Daibing Luo;Ling Huang;Hongmei Zeng;Xin Wang;Guohong Zou;Zhien Lin
中科院分区：
文献类型：
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作者：
Xuemei Wen;Ying Long;Daibing Luo;Ling Huang;Hongmei Zeng;Xin Wang;Guohong Zou;Zhien Lin
在无溶剂条件下，研究了两种新的硫酸镁盐的合成过程中，草酸根与硫酸根的π共轭结合。其中一种具有在非中心对称空间群Ia中结晶的层状结构，而另一种具有在中心对称空间群P21/c中结晶的链状结构。非中心对称固体具有宽的光学带隙，并表现出适度的二次谐波产生响应。通过密度泛函理论计算揭示了其二阶非线性光学响应的来源。
The combination of π-conjugated oxalate anion with sulfate group has been explored in the solvent-free synthesis of two new magnesium sulfate oxalates. One of them has a layered structure crystallized in the noncentrosymmetric space group Ia, while the other has a chainlike structure crystallized in the centrosymmetric space group P21/c. The noncentrosymmetric solid has a wide optical bandgap and exhibits a moderate second-harmonic-generation response. Density functional theory calculations were carried out to disclose the origin of its second-order nonlinear-optical response.