Malenov Dušan P, Ninković Dragan B, Sredojević Dušan N, Zarić Snežana D
Innovation Centre of the Department of Chemistry, University of Belgrade, Studentski trg 12-16, Belgrade (Serbia).
Chemphyschem. 2014 Aug 25;15(12):2458-61. doi: 10.1002/cphc.201402114. Epub 2014 Jun 30.
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(C3H3O2)(HCO2)] and [Ni(C3H3O2)(HCO2)] 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.
在CCSD(T)/CBS水平下计算了镍基和铜基六元螯合环与苯的堆积相互作用能的精确值。结果表明，在ωB97xD/def2-TZVP水平下的计算结果与CCSD(T)/CBS值非常吻合。[Cu(C3H3O2)(HCO2)]和[Ni(C3H3O2)(HCO2)]螯合物与苯堆积的能量分别为-6.39和-4.77 kcal·mol⁻¹。对于具有依赖于堆积相互作用性质的材料而言，了解这些相互作用可能很重要。
