Department Chemie, Technische Universität München, Lichtenbergstraße 4, D-85747 Garching, Germany.
Phys Chem Chem Phys. 2013 Jul 7;15(25):10350-7. doi: 10.1039/c3cp50892g. Epub 2013 May 15.
The origin of the high directionality of halogen bonding was investigated quantum chemically by a detailed comparison of typical adducts in two different orientations: linear (most stable) and perpendicular. Energy decomposition analyses revealed that the synergy between charge-transfer interactions and Pauli repulsion are the driving forces for the directionality, while electrostatic contributions are more favourable in the less-stable, perpendicular orientation.
卤键的高方向性起源通过对两种不同取向（线性（最稳定）和垂直）的典型加合物的详细比较，从量子化学角度进行了研究。能量分解分析表明，电荷转移相互作用和 Pauli 排斥协同作用是方向性的驱动力，而静电贡献在不太稳定的垂直取向中更有利。
