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Seeking Extremes in Molecular Design: To What Extent May Two “Non‐Bonded” Hydrogen Atoms be Squeezed in a Hydrocarbon?
Author(s) -
Firouzi Rohoullah,
Shahbazian Shant
Publication year - 2016
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201501002
Subject(s) - hydrocarbon , hydrogen , chemical physics , series (stratigraphy) , hydrogen molecule , chemistry , computational chemistry , materials science , nanotechnology , organic chemistry , geology , paleontology
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.