Low Energy (4 Admixture: A Combined Theoretical and Experimental Study

Area of Science:

• Physical Chemistry
• Plasma Science
• Computational Chemistry

Background:

• Benzonitrile (BZN) and carbon tetrachloride (CCl4) are key precursors in chemical synthesis.
• Sustainable chemistry approaches, like cold plasma techniques, offer novel reaction pathways.
• Understanding electron-molecule interactions is crucial for optimizing plasma-based synthesis.

Purpose of the Study:

• To investigate the gas-phase interactions of low-energy electrons with benzonitrile and carbon tetrachloride.
• To explore the potential of cold plasma techniques for synthesizing valuable chemical products.
• To elucidate reaction mechanisms and influencing factors for sustainable chemical production.

Main Methods:

• Electron collision experiments with benzonitrile and carbon tetrachloride.
• Density Functional Theory (DFT) calculations to rationalize reaction mechanisms.
• Temperature-dependent studies of anion yield in gas-phase admixture.

Main Results:

• Electron-initiated reactions produce chlorine and cyanine anions from CCl4 and BZN, respectively.
• These anions undergo SN2 reactions to yield chlorobenzene and trichloroacetonitrile.
• Cyanine anion yield increases with admixture gas temperature (25-100°C).

Conclusions:

• Low-energy electron interactions with BZN and CCl4 facilitate the synthesis of chlorobenzene and trichloroacetonitrile.
• DFT calculations provide insights into fragmentation and synthesis pathways.
• Cold plasma techniques show promise for the sustainable production of chemicals like chlorobenzene.