Importance of pi-Interactions Involving Chelate Rings in Addition to the Tetrel Bonds in Crystal Engineering: A Combined Experimental and Theoretical Study on a Series of Hemi- and Holodirected Nickel(II)/Lead(II) Complexes

Mirdya Saikat; Roy Sourav; Chatterjee Sudipta; Bauza Antonio; Frontera Antonio; Chattopadhyay Shouvik

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Importance of pi-Interactions Involving Chelate Rings in Addition to the Tetrel Bonds in Crystal Engineering: A Combined Experimental and Theoretical Study on a Series of Hemi- and Holodirected Nickel(II)/Lead(II) Complexes

机译：涉及螯合戒指的PI相互作用的重要性除了晶体工程中的四键之外：一系列半径镍（II）/铅（II）复合物的组合实验和理论研究

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Five heteronuclear nickel(II)/lead(II) complexes with two compartmental reduced Schiff base ligands were prepared and characterized. Their structures were confirmed by single crystal X-ray diffraction analyses. In each complex, nickel(II) is placed in the inner N2O2 compartment and lead(II) in the outer O2O2' compartment of reduced Schiff base ligands. Interesting molecular architectures were formed via supramolecular interactions in the solid state of the complexes. A density functional theory study is devoted to analyze unconventional tetrel bonding interactions established between the sigma-hole at the hemicoordinated lead(II) and either the electron-rich thiocyanate or the pi-system of the aromatic ligand. In addition, pi-stacking assemblies between both the aromatic rings and five-membered Pb-chelate rings were described and studied both with regard to their energies and by using the noncovalent plot index.

机译：制备了五种异核镍（II）/铅（II）配合物，其配合物与两个隔间减少的席夫碱配体进行并表征。通过单晶X射线衍射分析确认它们的结构。在每个复合物中，镍（II）置于内部N2O2隔室中，并在谢夫碱配体的外部O2O2'隔室中置于铅（II）。有趣的分子架构通过复合物的固态的超分子相互作用形成。密度泛函理论研究致力于分析半标形铅（II）的Sigma-孔与富含电子硫氰酸酯或芳族配体的PI-System之间建立的非常规的四键合相互作用。另外，描述了芳环和五元PB螯合物环之间的PI堆叠组件，并在其能量方面和使用非共价绘图指数来研究和研究。

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《Crystal growth & design》 |2019年第10期|共13页
作者
Mirdya Saikat; Roy Sourav; Chatterjee Sudipta; Bauza Antonio; Frontera Antonio; Chattopadhyay Shouvik;
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Jadavpur Univ Inorgan Sect Dept Chem Kolkata 700032 India;

Jadavpur Univ Inorgan Sect Dept Chem Kolkata 700032 India;

Serampore Coll Dept Chem Serampore 712201 Hooghly India;

Univ Illes Balears Dept Chem Crta Valldemossa Km 7-5 Palma De Mallorca 07122 Baleares Spain;

Univ Illes Balears Dept Chem Crta Valldemossa Km 7-5 Palma De Mallorca 07122 Baleares Spain;

Jadavpur Univ Inorgan Sect Dept Chem Kolkata 700032 India;

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中图分类晶体学;
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Importance of pi-Interactions Involving Chelate Rings in Addition to the Tetrel Bonds in Crystal Engineering: A Combined Experimental and Theoretical Study on a Series of Hemi- and Holodirected Nickel(II)/Lead(II) Complexes

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