重新审视亲电指数,Journal of Computational Chemistry

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重新审视亲电指数
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2022-05-12 , DOI: 10.1002/jcc.26886
Ranita Pal ₁ , Pratim Kumar Chattaraj ₂

Affiliation

本综述旨在成为化学界普遍感兴趣的全面、权威、批判性和易于理解的综述；因为亲电子指数是在概念密度泛函理论框架内定义的非常有用的全局反应性描述符。我们小组还引入了基于亲电性的新全局和局部反应性描述符以及新的相关电子结构原理，这些原理是各种物理化学系统和过程中结构、稳定性、键合、反应性、相互作用和动力学的重要指标。该指数及其由相关电子结构原理增强的局部对应物可以正确解释分子振动、内部旋转和各种类型的化学反应。亲电性指数的概念已扩展到动力学过程、激发态、受限环境、自旋依赖和温度依赖情况、生物活性、位点选择性、芳香性、电荷去除和接受、通过溶剂存在的外部扰动、外部电和磁场，等等。尽管亲电性及其局部变体可以充分解释各种系统的行为以及涉及它们的不同物理化学过程，但它们的预测潜力仍有待探索。对所有这些方面进行详尽的审查将为该方向的未来研究定下基调。芳香性、电荷去除和接受、通过溶剂、外部电场和磁场等存在外部扰动。尽管亲电性及其局部变体可以充分解释各种系统的行为以及涉及它们的不同物理化学过程，但它们的预测潜力仍有待探索。对所有这些方面进行详尽的审查将为该方向的未来研究定下基调。芳香性、电荷去除和接受、通过溶剂、外部电场和磁场等存在外部扰动。尽管亲电性及其局部变体可以充分解释各种系统的行为以及涉及它们的不同物理化学过程，但它们的预测潜力仍有待探索。对所有这些方面进行详尽的审查将为该方向的未来研究定下基调。

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Electrophilicity index revisited

This review aims to be a comprehensive, authoritative, critical, and accessible review of general interest to the chemistry community; because the electrophilicity index is a very useful global reactivity descriptor defined within a conceptual density functional theory framework. Our group has also introduced electrophilicity based new global and local reactivity descriptors and also new associated electronic structure principles, which are important indicators of structure, stability, bonding, reactivity, interactions, and dynamics in a wide variety of physico-chemical systems and processes. This index along with its local counterpart augmented by the associated electronic structure principles could properly explain molecular vibrations, internal rotations and various types of chemical reactions. The concept of the electrophilicity index has been extended to dynamical processes, excited states, confined environment, spin-dependent and temperature-dependent situations, biological activity, site selectivity, aromaticity, charge removal and acceptance, presence of external perturbation through solvents, external electric and magnetic fields, and so forth. Although electrophilicity and its local variant can adequately interpret the behavior of a wide variety of systems and different physico-chemical processes involving them, their predictive potential remains to be explored. An exhaustive review on all these aspects will set the tone of the future research in that direction.

更新日期：2022-05-12

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