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Stacking Interactions of Ni(acac) Chelates with Benzene: Calculated Interaction Energies
Author(s) -
Sredojević Dušan N.,
Ninković Dragan B.,
Janjić Goran V.,
Zhou Jia,
Hall Michael B.,
Zarić Snežana D.
Publication year - 2013
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.201201062
Subject(s) - stacking , benzene , chelation , chemistry , computational chemistry , benzene derivatives , inorganic chemistry , organic chemistry , chemical synthesis , biochemistry , in vitro
Piling ′em up: The stacking energy of the [Ni(acac) 2 ]/benzene system is calculated at local CCSD(T) level and is in good agreement with the values obtained with the SCS‐MP2 method. Energies calculated with several DFT‐D methods are somewhat overestimated. The calculated stacking energy of the [Ni(acac) 2 ]/benzene system is significantly stronger than that of the benzene dimer.