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Aromaticity and Chemical Bonding of Chalcogen-Bonded Capsules Featuring Enhanced Magnetic Anisotropy.
ChemPhysChem ( IF 2.3 ) Pub Date : 2020-07-29 , DOI: 10.1002/cphc.202000654
Demeter Tzeli 1, 2 , Ioannis D Petsalakis 2 , Giannoula Theodorakopoulos 2 , Faiz-Ur Rahman 3 , Pablo Ballester 4, 5 , Julius Rebek 3, 6 , Yang Yu 3
Affiliation  

We present a theoretical study of chalcogen bonded container capsules (AX+AX) where X=O, S, Se, and Te, and their encapsulation complexes with n‐C9H20 (n‐C9H20@AX+AX). Both Se and Te encapsulation complexes have significant experimental and computed binding energies, analogous to the hydrogen bonded counterparts, while the S and O capsules and their encapsulation complexes show only weak binding energies, which are attributed to different types of bonding: chalcogen S⋅⋅⋅N bonds for S‐capsules and π–π stacking and weak hydrogen bonds for the O case. All AX+AX and C9H20@AX+AX present unusually high magnetic anisotropies in their interiors. The 1H NMR spectra of the encapsulation complexes display the proton signals of the encapsulated n‐nonane highly upfield shifted, in agreement with the available experimental data for the Se capsule. We found that different factors contribute to the observed magnetic anisotropy of the capsule's interior: for the Te capsule the most important factor is Te's large polarizability; for the O analogue the inductive effects produced by the electronegative nature of the O and N heteroatoms; and for the S and Se capsules, the polarizability of the heteroatoms combines with electric field effects.

中文翻译:

硫族元素键合胶囊的芳香性和化学键合,具有增强的磁各向异性。

我们提出了硫属元素结合的容器胶囊(A X + A X)的理论研究,其中X = O,S,Se和Te及其与n‐ C 9 H 20n‐ C 9 H 20 @ A X的封装复合物)+ A X)。Se和Te包封复合物均具有显着的实验和计算结合能,类似于氢键键合对应物,而S和O胶囊及其包封复合物仅显示弱结合能,这归因于不同的键合类型:硫属元素S⋅⋅ S胶囊的⋅N键和π–π堆积以及O情况的弱氢键。所有A X + A X和C 9 H 20 @ A X + A X在其内部表现出异常高的磁各向异性。包封复合物的1 H NMR光谱显示了包封的n-的质子信号壬烷向高场转移,与硒胶囊的可用实验数据一致。我们发现,观察到的胶囊内部磁各向异性有不同的因素:对于Te胶囊,最重要的因素是Te的大极化率。对于O类似物,由O和N杂原子的负电性产生的感应效应;对于S和Se胶囊,杂原子的极化率与电场效应结合在一起。
更新日期:2020-10-02
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