化学反应性和选择性的多亲描述子
A Multiphilic Descriptor for Chemical Reactivity and Selectivity
摘要：
根据Chattaraj等人提出的地方亲合性概念（Chattaraj，P.K.; Maiti，B.;萨卡尔，美国物理化学杂志2003，107，4973）和由Toro-Labbe和同事（Morell，C.; Grand，A.; Toro-Labbe，A.物理化学杂志2005，109，205），我们提出了一个多嗜性描述符。它被定义为亲核（Wk+）和亲电（Wk-）凝聚亲功能之间的差异。该描述符能够同时解释分子中给定原子位置的亲核性和亲电性。还分析了这些量沿软反应路径的变化。此描述符的预测能力已成功地测试选定的系统和反应。在一些有代表性的情况下，相应的力剖面进行了分析。此外，为了研究分子内和分子间的反应性，另一个相关的描述符，即亲核试剂的亲核性过剩（DelW-+），在它的亲电性已被定义和测试的全金属芳香族化合物。
英文摘要：
In line with the local philicity concept proposed by Chattaraj et al. (Chattaraj, P. K.; Maiti, B.; Sarkar, U. J. Phys. Chem. A. 2003, 107, 4973) and a dual descriptor derived by Toro-Labbe and coworkers (Morell, C.; Grand, A.; Toro-Labbe, A. J. Phys. Chem. A. 2005, 109, 205), we propose a multiphilic descriptor. It is defined as the difference between nucleophilic (Wk+) and electrophilic (Wk-) condensed philicity functions. This descriptor is capable of simultaneously explaining the nucleophilicity and electrophilicity of the given atomic sites in the molecule. Variation of these quantities along the path of a soft reaction is also analyzed. Predictive ability of this descriptor has been successfully tested on the selected systems and reactions. Corresponding force profiles are also analyzed in some representative cases. Also, to study the intra- and intermolecular reactivities another related descriptor namely, the nucleophilicity excess (DelW-+) for a nucleophile, over the electrophilicity in it has been defined and tested on all-metal aromatic compounds.
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