CO2 coordination to nickel atoms: Matrix isolation and density functional studies

F. Galan, M. Fouassier, M. Tranquille, J. Mascetti, I. Pápai

Research output: Contribution to journalArticle

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Abstract

The interaction of the CO2 molecule with nickel atoms was studied by using matrix isolation spectroscopy and density functional theory. In argon dilute matrices, no reaction occurs, even after annealing the deposit. In neat CO2 matrices, it is shown that carbon dioxide forms a 1:1 complex with nickel which is characterized by its UV-visible and FTIR absorptions, including isotopically labeled species. Theory predicts the side-on coordination mode to be the most stable. The binding energy of the side-on Ni(CO2) complex is estimated to be 18 kcal/mol. The calculated OCO angle is 145°, which is quite a large value compared to those encountered in other known CO2 complexes. In dinitrogen matrices, the yield of CO2 complexation is considerably enhanced relative to that in argon dilute and neat CO2 matrices, which is attributed to the formation of unsaturated Ni(N2)n complexes prior to CO2 coordination. The CO2 binding energies calculated for the Ni(CO2)(N2)n (n = 1, 2) complexes (respectively 32 and 4 kcal/mol) suggest that CO2 probably coordinates to the Ni(N2) complex. This is a very interesting result, owing to the fact that CO2 does not react with nickel atoms in dilute argon matrices.

Original languageEnglish
Pages (from-to)2626-2633
Number of pages8
JournalJournal of Physical Chemistry A
Volume101
Issue number14
Publication statusPublished - Apr 3 1997

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Nickel
isolation
nickel
Atoms
Argon
matrices
atoms
argon
Binding energy
binding energy
Complexation
Carbon Dioxide
Density functional theory
carbon dioxide
Deposits
deposits
Spectroscopy
Annealing
density functional theory
Molecules

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Galan, F., Fouassier, M., Tranquille, M., Mascetti, J., & Pápai, I. (1997). CO2 coordination to nickel atoms: Matrix isolation and density functional studies. Journal of Physical Chemistry A, 101(14), 2626-2633.

CO2 coordination to nickel atoms : Matrix isolation and density functional studies. / Galan, F.; Fouassier, M.; Tranquille, M.; Mascetti, J.; Pápai, I.

In: Journal of Physical Chemistry A, Vol. 101, No. 14, 03.04.1997, p. 2626-2633.

Research output: Contribution to journalArticle

Galan, F, Fouassier, M, Tranquille, M, Mascetti, J & Pápai, I 1997, 'CO2 coordination to nickel atoms: Matrix isolation and density functional studies', Journal of Physical Chemistry A, vol. 101, no. 14, pp. 2626-2633.
Galan, F. ; Fouassier, M. ; Tranquille, M. ; Mascetti, J. ; Pápai, I. / CO2 coordination to nickel atoms : Matrix isolation and density functional studies. In: Journal of Physical Chemistry A. 1997 ; Vol. 101, No. 14. pp. 2626-2633.
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