Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis(dithiolene). Academic Article uri icon


  • 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-1. The strongest chelate-chelate stacking interactions between two nickel bis(dithiolenes) has a CCSD(T)/CBS stacking energy of -10.34 kcal mol-1. 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-1.

published proceedings

  • Phys Chem Chem Phys

altmetric score

  • 0.25

author list (cited authors)

  • Malenov, D. P., Veljkovi, D., Hall, M. B., Brothers, E. N., & Zari, S. D.

citation count

  • 5

complete list of authors

  • Malenov, Dušan P||Veljković, Dušan Ž||Hall, Michael B||Brothers, Edward N||Zarić, SneŽana D

publication date

  • January 2019