Interplay between π···π stacking and cation···π interaction: a theoretical NMR study

被引：0
作者：
Hamid Reza Masoodi
Sotoodeh Bagheri
机构：
[1] Vali-e-Asr University of Rafsanjan,Department of Chemistry, Faculty of Science
来源：
Journal of the Iranian Chemical Society | 2015年 / 12卷
关键词：
π···π stacking; Cation···π; NMR; Benzene; DFT calculations;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
Interplay between π···π stacking and cation···π interaction in cation···benzene···benzene complex is theoretically investigated using NMR viewpoint. The NMR calculations are performed at B3LYP/6-311++G(d,p) and PBE0/6-311++G(d,p) levels of theory. Here, the role of purely geometric and the direct electronic effects on the NMR data is studied. The results indicate that the electronic effects are dominant in determining NMR data. Also, the contribution of cation···π interaction to electronic effects is greater than that of π···π stacking. Moreover, meaningful relationships are also found between synergistic effects and NMR data. In addition to geometrical parameters and binding energies, it is observed that the topological properties of electron charge density can be useful to predict NMR data.
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页码：1883 / 1892
页数：9
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