We assess the ability of various atomic and molecular electrophilicity descriptors to predict the strength of halogen bonds. To this aim, several physicochemical quantities rooted within the framework of conceptual density functional theory were derived using second and third order Taylor expansions of the electronic energy, and their correlation to binding energies were compared with those obtained for more usual electronic descriptors. This benchmark was performed for a large and representative database of noncovalent complexes involving fluorine, chlorine, and bromine atoms, and showed that some of these new quantities, in particular the atomic cubic electrophilicity index, exhibited more transferability and broadness of application than did more common descriptors such as the molecular electrostatic potential.

中文翻译：

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亲电性指数和卤素键：分子静电势的一些新替代品。

我们评估各种原子和分子亲电性描述符预测卤素键强度的能力。为此，利用电子能量的二阶和三阶泰勒展开式推导了一些根植于概念密度泛函理论框架内的物理化学量，并将其与结合能的相关性与更常用的电子描述子进行了比较。该基准测试是针对涉及氟，氯和溴原子的非共价配合物的大型且有代表性的数据库进行的，它表明，其中一些新量，尤其是原子立方亲电指数，比更常见的量具有更高的可转移性和应用范围。分子静电势等描述符。