A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences, Vavilov Str., 28, Moscow, 119991, Russia.
Chem Commun (Camb). 2010 Aug 7;46(29):5325-7. doi: 10.1039/c0cc01094d. Epub 2010 Jun 21.
An unexpected mechanism of halogen bonding that cannot be rationalized within the accepted sigma-hole model was found in the co-crystal of N-methylpyrazine iodide with molecular iodine via the topological analysis of the electron density distribution derived from the high-resolution X-ray diffraction data.
通过对高分辨率 X 射线衍射数据导出的电子密度分布的拓扑分析，在 N-甲基吡嗪碘化物与分子碘的共晶中发现了一种不能用已接受的 σ-hole 模型来合理化的卤键的意外机制。
