Noncovalent Interactions Revealed by Neutron Diffraction

March 15, 2023
Noncovalent Interactions Revealed by Neutron Diffraction
Fluorinated chiral Zn complex 2FH-ZnCl2 showing three types of tetrel bond (TB) induced C–H bond elongations.

Scientific Achievement

Determination of accurate hydrogen positions confirm unusual C−H bond elongations and shortenings in chiral zinc complexes predicted by density functional theory (DFT) calculations

Significance and Impact

Fundamental understanding of uncommon and subtle C−H bond changes induced by noncovalent interactions validates a long-standing proposal, the ability of a tetrel bond to carbon atom to lengthen its attendant C−H bonds.

Research Details

  • The study was enabled by the effective separation of two chiral Zn complexes and the high-resolution neutron diffraction data from TOPAZ.
  • The accurate determination of the hydrogen positions were used to affirm the nature of the interactions based on DFT and related calculations.

“Unusual Changes of C–H Bond Lengths in Chiral Zinc Complexes Inducted by Noncovalent Interactions”
Elakkat V., Tessema E., Lin C.H., Wang X.P., Chang H.C., Zheng Y.N., Huang Y.C., Gurumallappa G., Zhang Z.Y., Chan K.L., Asti H.R., Francisco J.S., and Lu N.,
Angewandte Chemie International Edition62, e202215438 (2023). DOI: