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Issue 24, 2018
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Characterization of the short O[double bond, length as m-dash]C⋯O[double bond, length as m-dash]C π-hole tetrel bond in the solid state

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Abstract

The nature and characteristics of the intermolecular O[double bond, length as m-dash]C⋯O[double bond, length as m-dash]C π-hole tetrel bond in the solid state have 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 and the most electronegative oxygen atom in the crystal. NBO calculations establish the n → π* orbital interaction present and CSD analysis quantitatively establishes the Bürgi–Dunitz angle to be ∼97.7° driven via tetrel bond formation.

Graphical abstract: Characterization of the short O [[double bond, length as m-dash]] C⋯O [[double bond, length as m-dash]] C π-hole tetrel bond in the solid state

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Article information


Submitted
30 Apr 2018
Accepted
14 May 2018
First published
14 May 2018

CrystEngComm, 2018,20, 3308-3312
Article type
Communication

Characterization of the short O[double bond, length as m-dash]C⋯O[double bond, length as m-dash]C π-hole tetrel bond in the solid state

R. Shukla and D. Chopra, CrystEngComm, 2018, 20, 3308
DOI: 10.1039/C8CE00697K

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