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Seeking Extremes in Molecular Design: To What Extent May Two "Non-Bonded" Hydrogen Atoms be Squeezed in a
Rohoullah Firouzi1, Shant Shahbazian2
1Department of Physical Chemistry, Chemistry and Chemical Engineering Research Center of Iran, P.O. Box 14968-13151, Tehran, Iran. RFirouzi@ccerci.ac.ir.
Abstract:
A series of novel and possibly synthetically accessible rigid hydrocarbon structures is computationally introduced, maintaining ultrashort non-bonded hydrogen-hydrogen (H⋅⋅⋅H) contacts smaller than 1.2 Å. These are the shortest non-bonded H⋅⋅⋅H contacts reported to date, bypassing previous world records of both experimentally observed, 1.56 Å, and computationally derived, 1.4 Å, H⋅⋅⋅H contacts in any stable molecular structure.
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