Trapping of Noble Gases (He-Kr) by the Aromatic H3+ and Li3+ Species: A Conceptual DFT Approach

TL;DR

This study uses computational methods to explore how noble gases are stabilized within aromatic H3+ and Li3+ clusters, revealing insights into their stability, reactivity, and aromaticity.

Contribution

It introduces a computational approach to analyze noble gas trapping in aromatic clusters, highlighting stability and aromaticity factors.

Findings

Noble gases are stabilized within H3+ and Li3+ clusters.

Aromaticity influences the stability of noble gas clusters.

Electrophilicity and chemical shifts provide insights into cluster behavior.

Abstract

Stability, reactivity and aromaticity of clusters of various noble gas atoms trapped in aromatic H3+ and Li3+ rings are studied at the B3LYP/6-311+G(d) and MP2/6-311+G(d) levels of theory. Electrophilicity, gain in energy and nucleus independent chemical shift values lend additional insights into the overall behavior of these clusters.