在某些刚性烃及其氯化衍生物中寻找超短“非键”氢-氢接触
Seeking for ultrashort "non-bonded" hydrogen-hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives
摘要：
本文系统地研究了半笼式五环十二烷和四环十二烷及其氯化衍生物等刚性烃骨架，以寻找所谓的超短“非键”氢-氢接触。它表明，在一个适当的选择和修改的主要烃骨架，并添加一些氯原子，而不是原来的氢原子在部分所采用的烃，所产生的应变触发结构的变化，产生超短的氢-氢接触的核间距离小至1.38埃。这种超短接触明显小于超短非键合氢-氢接触的世界纪录1.56埃，该世界纪录最近由Pascal及其同事在In，In-双（氢硅烷）[J. Am. 135，13235（2013）]。由此产生的计算结构以及开发的结构设计方法为构建一组合适的分子打开了大门，用于未来研究所谓的非键合氢-氢相互作用的性质，这现在是一个活跃和有争议的研究领域。
英文摘要：
In this communication a systematic computational survey on some rigid hydrocarbon skeletons, e.g. half-cage pentacyclododecanes and tetracyclododecanes, and their chlorinated derivatives in order to seek for the so-called ultrashort "non-bonded" hydrogen-hydrogen contacts is done. It is demonstrated that upon a proper choice and modifications of the main hydrocarbon backbones, and addition of some chlorine atoms instead of the original hydrogen atoms in parts of the employed hydrocarbons, the resulting strain triggers structural changes yielding ultrashort hydrogen-hydrogen contacts with inter-nuclear distances as small as 1.38 Angstrom. Such ultrashort contacts are clearly less than the world record of an ultrashort non-bonded hydrogen-hydrogen contact, 1.56 Angstrom, very recently realized experimentally by Pascal and coworkers in in,in-bis(hydrosilane) [J. Am. Chem. Soc. 135, 13235 (2013)]. The resulting computed structures as well as the developed methodology for structure design open the door for constructing a proper set of molecules for future studies on the nature of the so-called non-bonded hydrogen-hydrogen interactions that is now an active and controversial area of research.
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