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

Dušan P. Malenov, Dušan Z. Veljković, Michael B. Hall, Edward Brothers, Snežana D. Zarić

Research output: Contribution to journalArticle

2 Citations (Scopus)

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 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.

Original languageEnglish
Pages (from-to)1198-1206
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume21
Issue number3
DOIs
Publication statusPublished - 1 Jan 2019

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Nickel
chelates
nickel
rings
Benzene
Atoms
Discrete Fourier transforms
interactions
benzene
atoms
energy

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Cite this

Influence of chelate ring type on chelate-chelate and chelate-aryl stacking : The case of nickel bis(dithiolene). / Malenov, Dušan P.; Veljković, Dušan Z.; Hall, Michael B.; Brothers, Edward; Zarić, Snežana D.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 3, 01.01.2019, p. 1198-1206.

Research output: Contribution to journalArticle

Malenov, Dušan P. ; Veljković, Dušan Z. ; Hall, Michael B. ; Brothers, Edward ; Zarić, Snežana D. / Influence of chelate ring type on chelate-chelate and chelate-aryl stacking : The case of nickel bis(dithiolene). In: Physical Chemistry Chemical Physics. 2019 ; Vol. 21, No. 3. pp. 1198-1206.
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