Influence of chelate ring type on chelate-chelate and chelate-aryl stacking: the case of nickel bis (dithiolene)

Malenov, D.ša.P.; Veljković, D.ša.Ž; Hall, M.B.; Brothers, E.N.; Zarić, S.Ža.D.

Physical Chemistry Chemical Physics Pccp 21(3): 1198-1206


ISSN/ISBN: 1463-9084
PMID: 30566142
DOI: 10.1039/c8cp06312e
Accession: 066021433

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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.