Faculty of Chemistry, University of Belgrade, Studentski trg 12-16, 11000 Belgrade, Serbia.
Phys Chem Chem Phys. 2019 Jan 21;21(3):1198-1206. doi: 10.1039/c8cp06312e. Epub 2018 Dec 19.
Chelate-aryl and chelate-chelate stacking interactions of nickel bis(dithiolene) were studied at the CCSD(T)/CBS and DFT levels. The strongest chelate-aryl stacking interaction between nickel bis(dithiolene) and benzene has a CCSD(T)/CBS stacking energy of -5.60 kcal mol. The strongest chelate-chelate stacking interactions between two nickel bis(dithiolenes) has a CCSD(T)/CBS stacking energy of -10.34 kcal mol. The most stable chelate-aryl stacking has the benzene center above the nickel atom, while the most stable chelate-chelate dithiolene stacking has the chelate center above the nickel atom. Comparison of chelate-aryl stacking interactions of dithiolene and acac-type nickel chelate shows similar strength. However, chelate-chelate stacking is stronger for dithiolene nickel chelate than for acac-type nickel chelate, which has a CCSD(T)/CBS interaction energy of -9.50 kcal mol.
镍双二硫烯的螯合-芳基和螯合-螯合堆积相互作用在 CCSD(T)/CBS 和 DFT 水平上进行了研究。镍双二硫烯和苯之间最强的螯合-芳基堆积相互作用的 CCSD(T)/CBS 堆积能为-5.60 kcal/mol。两个镍双二硫烯之间最强的螯合-螯合堆积相互作用的 CCSD(T)/CBS 堆积能为-10.34 kcal/mol。最稳定的螯合-芳基堆积具有苯中心在镍原子上方，而最稳定的螯合-螯合二硫烯堆积具有螯合中心在镍原子上方。二硫烯和 acac 型镍配合物的螯合-芳基堆积相互作用的比较表明其强度相似。然而，对于二硫烯镍配合物，螯合-螯合堆积比 acac 型镍配合物更强，其 CCSD(T)/CBS 相互作用能为-9.50 kcal/mol。
