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Updated: Apr 16, 2026
From Molecules to Materials: Engineering New Ionic Liquid Crystals Through Halogen Bonding
Published on: March 24, 2018
In quest of a superhalogen supported covalent bond involving a noble gas atom
Debdutta Chakraborty1, Pratim Kumar Chattaraj1
1Department of Chemistry and Centre for Theoretical Studies Indian Institute of Technology, Kharagpur 721302, West Bengal, India.
Abstract:
The possibility of having neutral Xe-bound compounds mediated by some representative transition metal fluorides of general formula MX3 (where M=Ru, Os, Rh, Ir, Pd, Pt, Ag, Au and X=F) has been investigated through density functional theory based calculations. Nature of interaction between MX3 and Xe moieties has been characterized through detailed electron density, charge density and bond energy decomposition analyses. The feasibility of having compounds of general formula XeMX3 at 298 K has been predicted through thermodynamic considerations. The nature of interaction in between Xe and M atoms is partly covalent in nature and the orbital interaction is the dominant contributor toward these interactions as suggested by energy decomposition analysis.
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