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In this communication a systematic computational survey on some rigidhydrocarbon skeletons, e.g. half-cage pentacyclododecanes andtetracyclododecanes, and their chlorinated derivatives in order to seek for theso-called ultrashort "non-bonded" hydrogen-hydrogen contacts is done. It isdemonstrated that upon a proper choice and modifications of the mainhydrocarbon backbones, and addition of some chlorine atoms instead of theoriginal hydrogen atoms in parts of the employed hydrocarbons, the resultingstrain triggers structural changes yielding ultrashort hydrogen-hydrogencontacts with inter-nuclear distances as small as 1.38 Angstrom. Suchultrashort contacts are clearly less than the world record of an ultrashortnon-bonded hydrogen-hydrogen contact, 1.56 Angstrom, very recently realizedexperimentally by Pascal and coworkers in in,in-bis(hydrosilane) [J. Am. Chem.Soc. 135, 13235 (2013)]. The resulting computed structures as well as thedeveloped methodology for structure design open the door for constructing aproper set of molecules for future studies on the nature of the so-callednon-bonded hydrogen-hydrogen interactions that is now an active andcontroversial area of research.

Seeking for ultrashort "non-bonded" hydrogen-hydrogen contacts in some rigid hydrocarbons and their chlorinated derivatives