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Halogen‐Bonding Interactions with π Systems: CCSD(T), MP2, and DFT Calculations
Author(s) -
Forni Alessandra,
Pieraccini Stefano,
Rendine Stefano,
Gabas Fabio,
Sironi Maurizio
Publication year - 2012
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.201200605
Subject(s) - perturbation theory (quantum mechanics) , halogen , chemistry , coupled cluster , density functional theory , basis set , computational chemistry , halogen bond , non covalent interactions , atom (system on chip) , nucleophile , chemical physics , molecule , quantum mechanics , physics , hydrogen bond , organic chemistry , alkyl , computer science , embedded system , catalysis
Halogen bonding is a noncovalent interaction between a halogen atom and a nucleophilic site. Interactions involving the π electrons of aromatic rings have received, up to now, little attention, despite the large number of systems in which they are present. We report binding energies of the interaction between either NCX or PhX (X=F, Cl, Br, I) and the aromatic benzene system as determined with the coupled cluster with perturbative triple excitations method [CCSD(T)] extrapolated at the complete basis set limit. Results are compared with those obtained by Møller–Plesset perturbation theory to second order (MP2) and density functional theory (DFT) calculations by using some of the most common functionals. Results show the important role of DFT in studying this interaction.