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. Blasi
Primo
;
V. Nicolai
Secondo
;
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.
Settore CHIM/03 - Chimica Generale e Inorganica
27-lug-2022
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/2434/936470
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