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Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure

Milašinović, Valentina; Molčanov, Krešimir; Krawczuk, Anna; Bogdanov, Nikita; Zakharov, Boris; Boldyreva, Elena; Jelsch, Christian; Kojić-Prodić, Biserka (2021) Charge density studies of multicentre two-electron bonding of an anion radical at non-ambient temperature and pressure. IUCrJ, 8 (4). pp. 644-654. ISSN 2052-2525

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The variation of charge density of two-electron multicentre bonding (pancake bonding) between semi­quinone radicals with pressure and temperature was studied on a salt of 5, 6-di­chloro-2, 3-di­cyano­semi­quinone radical anion (DDQ) with 4-cyano-N-methyl­pyridinium cation (4-CN) using the Transferable Aspheric Atom Model (TAAM) refinement. The pancake-bonded radical dimers are stacked by non-bonding π-interactions. With rising pressure, the covalent character of interactions between radicals increases, and above 2.55 GPa, the electron density indicates multicentric covalent interactions throughout the stack. The experimental charge densities were verified and corroborated by periodic DFT computations. The TAAM approach has been tested and validated for atomic resolution data measured at ambient pressure ; this work shows this approach can also be applied to diffraction data obtained at pressures up to several gigapascals.

Item Type: Article
Uncontrolled Keywords: π-stacking ; non-aromatic rings ; multicentre bonding ; charge density ; high pressure
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Project titleProject leaderProject codeProject type
Multicentrične kovalentne veze i pi-interakcije određuju fizička svojstva kristala organskih radikalaMolčanov, KrešimirIP-2019-04-4674HRZZ
Depositing User: Krešimir Molčanov
Date Deposited: 04 Aug 2021 09:40
DOI: 10.1107/S2052252521005273

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