A through-space description of substituent effects leads to inaccurate molecular electrostatic potentials and cation center dot center dot center dot pi interactions in extended aromatic systems

作者：Cabaleiro Lago Enrique M^*; Rodriguez Otero Jesus

来源：Physical Chemistry Chemical Physics, 2016, 18(20): 13750-13753.

DOI：10.1039/c6cp00934d

Non-local effects are crucial in order to give an accurate description of substituent effects in extended aromatic systems. As a consequence, the predictions based on the currently accepted through-space picture can lead to large errors in the strength of cation center dot center dot center dot pi interactions, especially for rings furthest from the substituent.

• 出版日期2016-5-28