Jump to main content
Jump to site search


Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene)

Abstract

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 the CCSD(T)/CBS stacking energy of 5.60 kcal/mol. The strongest chelate-chelate stacking interactions between two nickel bis(dithiolenes) has the CCSD(T)/CBS stacking energy of 10.34 kcal/mol. The most stable chelate-aryl stacking has benzene center above nickel atom, while the most stable chelate-chelate dithiolene stacking has chelate center above 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 the CCSD(T)/CBS interaction energy of -9.50 kcal/mol.

Back to tab navigation

Supplementary files

Publication details

The article was received on 10 Oct 2018, accepted on 27 Nov 2018 and first published on 28 Nov 2018


Article type: Paper
DOI: 10.1039/C8CP06312E
Citation: Phys. Chem. Chem. Phys., 2018, Accepted Manuscript
  •   Request permissions

    Influence of Chelate Ring Type on Chelate-Chelate and Chelate-Aryl Stacking: The Case of Nickel Bis(Dithiolene)

    D. P. Malenov, D. Ž. Veljković, M. B. Hall, E. Brothers and S. D. Zaric, Phys. Chem. Chem. Phys., 2018, Accepted Manuscript , DOI: 10.1039/C8CP06312E

Search articles by author

Spotlight

Advertisements