Advanced Technology Development Centre, Indian Institute of Technology Kharagpur, Kharagpur, India.
Department of Chemistry, Indian Institute of Technology Kharagpur, Kharagpur, India.
J Comput Chem. 2023 Jan 30;44(3):278-297. doi: 10.1002/jcc.26886. Epub 2022 May 12.
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.
这篇综述旨在对化学界具有普遍兴趣的领域进行全面、权威、批判性和易于理解的综述；因为亲电性指数是一个非常有用的全局反应性描述符，是在概念密度泛函理论框架内定义的。我们的团队还引入了基于亲电性的新的全局和局部反应性描述符以及新的相关电子结构原理，这些是广泛的物理化学系统和过程中的结构、稳定性、键合、反应性、相互作用和动力学的重要指标。这个指数及其局部对应物，以及相关的电子结构原理，可以正确地解释分子振动、内旋转和各种类型的化学反应。亲电性指数的概念已经扩展到动力学过程、激发态、受限环境、自旋相关和温度相关情况、生物活性、位点选择性、芳香性、电荷的去除和接受、通过溶剂、外加电场和磁场等外部干扰的存在等方面。尽管亲电性及其局部变体可以充分解释各种系统和涉及它们的不同物理化学过程的行为，但它们的预测潜力仍有待探索。对所有这些方面的详尽回顾将为未来的研究方向奠定基调。
