Cocrystallization of a bis[1-(4-pyridypbutane-1,3-dionato]copper(ii) (1) complex and 1,4-diiodoperfluorobenzene in the presence of pyridine yields a 1:1 cocrystal where both the sigma and pi-holes of 1,4-diiodoperfluorobenzene play a role. The crystal structure shows short arene CuO4 center dot center dot center dot pi-hole stacking contacts, where the (d(z2)-(CuO4)-O-II) moiety functions as an integrated five-center pi-hole acceptor. DFT calculations combined with quantum theory of atoms-inmolecules and noncovalent interaction plot analyses corroborated the structure-defining role of the (d(z2)-(CuO4)-O-II)center dot center dot center dot pi-hole contacts.
Unprecedented {dz2-CuIIO4}⋯π-hole interactions: the case of a cocrystal of a Cu(II) bis-β-diketonate complex with 1,4-diiodotetrafluoro-benzene / D. Blasi, V. Nicolai, R.M. Gomila, P. Mercandelli, A. Frontera, L. Carlucci. - In: CHEMICAL COMMUNICATIONS. - ISSN 1359-7345. - 58:68(2022 Aug 23), pp. 9524-9527. [10.1039/d2cc03457c]
Unprecedented {dz2-CuIIO4}⋯π-hole interactions: the case of a cocrystal of a Cu(II) bis-β-diketonate complex with 1,4-diiodotetrafluoro-benzene
D. BlasiPrimo
;V. NicolaiSecondo
;P. Mercandelli;L. Carlucci
Ultimo
2022
Abstract
Cocrystallization of a bis[1-(4-pyridypbutane-1,3-dionato]copper(ii) (1) complex and 1,4-diiodoperfluorobenzene in the presence of pyridine yields a 1:1 cocrystal where both the sigma and pi-holes of 1,4-diiodoperfluorobenzene play a role. The crystal structure shows short arene CuO4 center dot center dot center dot pi-hole stacking contacts, where the (d(z2)-(CuO4)-O-II) moiety functions as an integrated five-center pi-hole acceptor. DFT calculations combined with quantum theory of atoms-inmolecules and noncovalent interaction plot analyses corroborated the structure-defining role of the (d(z2)-(CuO4)-O-II)center dot center dot center dot pi-hole contacts.File | Dimensione | Formato | |
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ChemCommun 2022 58 9524-9527.pdf
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ChemCommun 2022 58 9524-9527 AM.pdf
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ChemCommun 2022 58 9524-9527 ESI.zip
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