A gate to organokrypton chemistry: HKrCCH

Area of Science:

• Inorganic Chemistry
• Organic Chemistry
• Computational Chemistry

Background:

• Noble gases, particularly krypton, have historically been considered inert.
• Recent advancements have enabled the synthesis and characterization of noble gas compounds.
• Understanding the bonding and reactivity of these compounds is crucial for exploring new chemical frontiers.

Purpose of the Study:

• To report the successful synthesis and identification of a novel organic molecule containing krypton, specifically HKrCCH.
• To investigate the bonding characteristics of this organokrypton molecule using spectroscopic and computational methods.
• To explore the potential for preparing a series of similar organokrypton compounds and their applications in catalysis.

Main Methods:

• Synthesis via 193-nm photolysis of hydrogen acetylene (H2C2) and krypton (Kr) solid mixtures at cryogenic temperatures (8 K).
• Subsequent thermal mobilization of hydrogen atoms at temperatures above or equal to 30 K.
• Identification using infrared absorption spectroscopy.
• Supportive analysis through ab initio computational calculations.

Main Results:

• Successful preparation and spectroscopic identification of the organokrypton molecule HKrCCH.
• Ab initio calculations revealed significant ionic and covalent contributions to the Kr-C bond.
• Computational evidence suggests the feasibility of synthesizing related organokrypton molecules like HKrC4H and HKrC3H3.
• Demonstrated a novel method for chemically activating the H-CC- group.

Conclusions:

• The synthesis of HKrCCH confirms the possibility of incorporating krypton into organic frameworks.
• The bonding in HKrCCH is a hybrid of ionic and covalent interactions, challenging traditional views of noble gas inertness.
• The demonstrated synthetic strategy offers a new platform for developing diverse organokrypton compounds.
• These findings pave the way for practical applications of krypton catalysis in organic synthesis.