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Halogen bonds with benzene: An assessment of DFT functionals
Author(s) -
Forni Alessandra,
Pieraccini Stefano,
Rendine Stefano,
Sironi Maurizio
Publication year - 2013
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23507
Subject(s) - halogen , benzene , basis set , density functional theory , limit (mathematics) , hybrid functional , computational chemistry , bromine , work (physics) , dispersion (optics) , chlorine , chemistry , basis (linear algebra) , thermodynamics , materials science , physics , mathematics , quantum mechanics , mathematical analysis , geometry , organic chemistry , alkyl
The performance of an extensive set of density functional theory functionals has been tested against CCSD(T) and MP2 results, extrapolated to the complete basis set (CBS) limit, for the interaction of either DCl or DBr (D = H, HCC, F, and NC) with the aromatic system of benzene. It was found that double hybrid functionals explicitly including dispersion, that is, B2PLYPD and mPW2PLYPD, provide the better agreement with the CCSD(T)/CBS results on both energies and equilibrium geometry, indicating the importance of dispersive contributions in determining this interaction. Among the less expensive functionals, the better performance is provided by the ωB97X and M062X functionals, while the ωB97XD and B97D functionals are shown to work very well for bromine complexes but not so well for chlorine complexes. © 2013 Wiley Periodicals, Inc.

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