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Competition between Halogen Bonding and π‐Hole Interactions Involving Various Donors: The Role of Dispersion Effects
Author(s) -
Bauzá Antonio,
Frontera Antonio
Publication year - 2015
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.201500542
Subject(s) - halogen bond , halogen , dispersion (optics) , competition (biology) , chemical physics , chemistry , london dispersion force , materials science , computational chemistry , nanotechnology , organic chemistry , molecule , van der waals force , optics , physics , biology , alkyl , ecology
In this study several σ‐ and π‐hole complexes between IF and pnicogen ZO 2 F (Z=P, As), chalcogen ChO 3 (Ch=S, Se) and tetrel TrOF 2 (Tr=Si, Ge) ‐bearing compounds were optimized at the RI‐MP2/def2‐TZVPD level of theory. All complexes were characterized as minima by frequency analysis calculations. In addition, a comparative CCSD(T) and DFT (with and without dispersion correction) study using the BP86, B3LYP and M06‐2X method was done in order to analyze the role of dispersion effects in the σ‐/π‐hole binding. Finally the Bader’s AIM analysis of several complexes was performed to further characterize the interactions discussed herein.