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Structural and Energetic Features of Group 13 Element Trispentafluorophenyl Complexes with Diethyl Ether
European Journal of Inorganic Chemistry ( IF 2.3 ) Pub Date : 2020-10-20 , DOI: 10.1002/ejic.202000815
Igor V. Kazakov 1 , Anna S. Lisovenko 1 , Nadezhda A. Shcherbina 1 , Ilya V. Kornyakov 2 , Nikita Y. Gugin 1 , Yurii V. Kondrat'ev 1 , Anna M. Chernysheva 1 , Artem S. Zavgorodnii 1 , Alexey Y. Timoshkin 1
Affiliation  

The complexes of group 13 element trispentafluorophenyl derivatives E(C6F5)3 (E = B, Al, Ga, In) with diethyl ether of 1:1 composition have been synthesized and structurally characterized. All compounds are isostructural. Thermal stability studies reveal that at elevated temperatures all complexes decompose with pentafluorobenzene evolution. The geometries and thermodynamic characteristics for the dissociation reactions of the compounds have been computed using three DFT methods. The 1H NMR α‐proton chemical shifts for the coordinated ether in deuteriobenzene and in CD2Cl2 solutions correlate with gas phase dissociation enthalpies of the complexes. Potentially high Lewis acidity of B(C6F5)3 is hindered by the large pyramidalization energy of the acceptor moiety.

中文翻译:

具有二乙基醚的第13组元素三亚五氟苯基配合物的结构和能量特征

合成了13族元素三五氟苯基衍生物E(C 6 F 53(E = B,Al,Ga,In)与组成为1:1的二乙醚的配合物。所有化合物都是同构的。热稳定性研究表明,在升高的温度下,所有配合物都会随着五氟苯的分解而分解。已使用三种DFT方法计算了化合物离解反应的几何形状和热力学特性。氘苯和CD 2 Cl 2中配位醚的1 H NMRα-质子化学位移溶液与配合物的气相解离焓相关。B(C 6 F 53可能具有较高的Lewis酸度,这是因为受体部分的金字塔效应较大。
更新日期:2020-12-14
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