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Characterization of the short O=C•••O=C π-hole tetrel bond in the solid state

Abstract

The nature and characteristics of the intermolecularO=C•••O=C π-hole tetrel bond in the solid state has been explored and the driving force for tetrel bond formation is the electrostatically driven π-hole interaction between the most electropositive carbon atom of the carbonyl group with the most electronegative oxygen atom in the crystal. NBO calculations establish the n π* orbital interaction present and the CSD analysis quantitatively establishes the Burgi-Dunitz angle to be ~97.7° driven via tetrel bond formation.

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Publication details

The article was received on 30 Apr 2018, accepted on 14 May 2018 and first published on 14 May 2018


Article type: Communication
DOI: 10.1039/C8CE00697K
Citation: CrystEngComm, 2018, Accepted Manuscript
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    Characterization of the short O=C•••O=C π-hole tetrel bond in the solid state

    R. SHUKLA and D. Chopra, CrystEngComm, 2018, Accepted Manuscript , DOI: 10.1039/C8CE00697K

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