Trapping of Noble Gases (He-Kr) by the Aromatic H3+ and Li3+ Species: A Conceptual DFT Approach
arXiv:0911.5381
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.
11 pages, 6 figures, 11 tables