Department of Chemistry, Duke University, Durham, North Carolina 27708, USA.
J Phys Chem A. 2011 Nov 17;115(45):12983-90. doi: 10.1021/jp204278k. Epub 2011 Jul 25.
Hydrogen bonds are of crucial relevance to many problems in chemistry, biology, and materials science. The recently developed NCI (noncovalent interactions) index enables real-space visualization of both attractive (van der Waals and hydrogen-bonding) and repulsive (steric) interactions based on properties of the electron density. It is thus an optimal index to describe the interplay of stabilizing and destabilizing contributions that determine stable minima on hydrogen-bonding potential-energy surfaces (PESs). In the framework of density-functional theory, energetics are completely determined by the electron density. Consequently, NCI will be shown to allow quantitative treatment of hydrogen-bond energetics. The evolution of NCI regions along a PES follows a well-behaved pattern which, upon integration of the electron density, is capable of mimicking conventional hydrogen-bond interatomic potentials.
氢键对于化学、生物和材料科学中的许多问题都至关重要。最近开发的 NCI（非共价相互作用）指数能够基于电子密度的性质直观地显示出吸引力（范德华和氢键）和排斥力（位阻）相互作用。因此，它是描述决定氢键势能表面（PES）上稳定极小值的稳定和不稳定贡献相互作用的最佳指标。在密度泛函理论的框架内，能量完全由电子密度决定。因此，NCI 将被证明可以对氢键能量进行定量处理。NCI 区域沿着 PES 的演化遵循一种良好的模式，该模式在对电子密度进行积分后，能够模拟传统的氢键原子间势能。
