Stacking Interactions of Ni(acac) Chelates with Benzene: Calculated Interaction Energies

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(ac...

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Bibliographic Details
Published in:Chemphyschem 2013-06, Vol.14 (9), p.1797-1800
Main Authors: Sredojević, Dušan N., Ninković, Dragan B., Janjić, Goran V., Zhou, Jia, Hall, Michael B., Zarić, Snežana D.
Format: Article
Language:English
Subjects:
Ab initio calculations
Atomic and molecular physics
Benzene - chemistry
Calculations and mathematical techniques in atomic and molecular physics (excluding electron correlation calculations)
chelate rings
Chelating Agents - chemistry
Density-functional theory
Electronic structure of atoms, molecules and their ions: theory
Exact sciences and technology
Models, Chemical
Nickel - chemistry
nonbonded interactions
Physics
Quantum Theory
stacking interactions
Thermodynamics
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Summary: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.
ISSN:1439-4235
1439-7641
DOI:10.1002/cphc.201201062