The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state

The nature of π-hole interactions between iodide anions and quinoid rings in the crystalline state

The investigated co-crystal of 3-chloro-N-methylpyridinium iodide with tetrabromoquinone (3-Cl-N-MePy·I·Br4Q) reveals a π-hole interaction between an iodide anion and a quinoid ring involving an n → π* charge transfer. The quinoid ring has a partial negative charge (estimated to be in the range 0.08...

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Bibliographic Details
Main Authors: Valentina Milašinović, Vedran Vuković, Anna Krawczuk, Krešimir Molčanov, Christoph Hennig, Michael Bodensteiner
Format: Article
Language:English
Published: International Union of Crystallography 2023-03-01
Series:IUCrJ
Subjects:
π-hole interactions
charge transfer
quinone
charge density
atoms in molecule analysis
Online Access:http://scripts.iucr.org/cgi-bin/paper?S2052252523000052

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http://scripts.iucr.org/cgi-bin/paper?S2052252523000052

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