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Features of the CH⋅⋅⋅N Weak Hydrogen Bond and Internal Dynamics in Pyridine–CHF 3
Author(s) -
Favero Laura B.,
Giuliano Barbara M.,
Maris Assimo,
Melandri Sonia,
Ottaviani Paolo,
Velino Biagio,
Caminati Walther
Publication year - 2010
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.200902852
Subject(s) - pyridine , adduct , hydrogen bond , moiety , chemistry , benzene , ring (chemistry) , hydrogen , linkage (software) , dynamics (music) , internal rotation , molecular dynamics , crystallography , stereochemistry , computational chemistry , medicinal chemistry , molecule , physics , organic chemistry , mechanical engineering , biochemistry , acoustics , engineering , gene
All change : The dynamics, location, and hydrogen‐bond features of CHF 3 change drastically on going from the benzene–CHF 3 to the pyridine–CHF 3 molecular adduct. The barrier to internal rotation increases from almost nothing to ≈0.6 kJ mol −1 ; the CHF 3 moiety moves into the ring plane from above, and a CH⋅⋅⋅N linkage replaces the CH⋅⋅⋅π contact (see figure).