Journal
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
Volume 8, Issue 14, Pages 3334-3340Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpclett.7b01320
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We studied the puzzling stability and short distances predicted by theory for helium adducts with some highly polar molecules, such as BeO or AuF. On the basis of high-level quantum-chemical calculations, we carried out a detailed analysis of the charge displacement occurring upon adduct formation. For the first time we have unambiguously ascertained that helium is able not only to donate electron density, but also, unexpectedly, to accept electron density in the formation of weakly bound adducts with highly polar substrates. The presence of a large dipole moment induces a large electric field at He, which lowers its 2p orbital energy and enables receipt of pi electron density. These findings offer unprecedented important clues toward the design and synthesis of stable helium compounds.
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