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Stacking of Benzene with Metal Chelates: Calculated CCSD(T)/CBS Interaction Energies and Potential‐Energy Curves
Author(s) -
Malenov Dušan P.,
Ninković Dragan B.,
Sredojević Dušan N.,
Zarić Snežana D.
Publication year - 2014
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.201402114
Subject(s) - benzene , stacking , metal , chemistry , chelation , computational chemistry , potential energy , inorganic chemistry , atomic physics , physics , organic chemistry
Abstract Accurate values for the energies of stacking interactions of nickel‐ and copper‐based six‐membered chelate rings with benzene are calculated at the CCSD(T)/CBS level. The results show that calculations made at the ωB97xD/def2‐TZVP level are in excellent agreement with CCSD(T)/CBS values. The energies of [Cu(C 3 H 3 O 2 )(HCO 2 )] and [Ni(C 3 H 3 O 2 )(HCO 2 )] chelates stacking with benzene are −6.39 and −4.77 kcal mol −1 , respectively. Understanding these interactions might be important for materials with properties that are dependent on stacking interactions.