Substituent effects in cation/pi interactions and electrostatic potentials above the centers of substituted benzenes are due primarily to through-space effects of the substituents.
Substituent effects in cation/pi interactions and electrostatic potentials above the centers of substituted benzenes are due primarily to through-space effects of the substituents.
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阳离子/PI相互作用和取代苯甲烯中心上方的静电电势的取代基作用主要归因于取代基的空间效应。
DOI：
10.1021/ja809097r
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发表时间：
2009-03-11
影响因子：
15
通讯作者：
Houk, K. N.
中科院分区：
文献类型：
--
作者：
Wheeler, Steven E.;Houk, K. N.
用M05-2XDFT泛函和CCSD(T)与三重π质量基组配对研究了阳离子/ζ相互作用中的取代基效应。与流行的直观模型不同，取代基效应的趋势主要是通过与取代基的直接空间相互作用来解释的。虽然数据中存在一些散射，这归因于π极化，但阳离子/π相互作用中取代基效应的趋势是通过取代基从芳环中分离出来的相加模型来描述的。同样，取代苯中心以上的点上的静电势的变化主要是由取代基的穿透空间效应引起的。π极化不是主要的根本原因。
Substituent effects in cation/π interactions have been examined using the M05-2X DFT functional and CCSD(T) paired with triple-ζ quality basis sets. In contrast to popular, intuitive models, trends in substituent effects are accounted for primarily by direct, through-space interactions with the substituents. While there is some scatter in the data, which is attributed to π-polarization, the trend in substituents effects in cation/π interactions is captured by an additive model in which the substituent is isolated from the aryl ring. Similarly, changes in the electrostatic potential at a point above the center of substituted benzenes arise largely from through-space effects of the substituents. π-polarization is not the dominant underlying cause.
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影响因子：
1.8
作者：
Amunugama, R;Rodgers, MT
通讯作者：
Rodgers, MT
影响因子：
15
作者：
Mecozzi, S;West, AP;Dougherty, DA
通讯作者：
Dougherty, DA
影响因子：
2.9
作者：
Tsuzuki, S;Yoshida, M;Mikami, M
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Mikami, M
DOI：
10.1073/pnas.95.11.5976
发表时间：
1998-05-26
影响因子：
11.1
作者：
Cubero, E;Luque, FJ;Orozco, M
通讯作者：
Orozco, M
DOI：
10.1073/pnas.072647899
发表时间：
2002-04-16
影响因子：
11.1
作者：
Hunter, CA;Low, CMR;Zonta, C
通讯作者：
Zonta, C