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A novel type of σ-hole interaction is characterized between some noble gas containing molecules (KrOF2, KrO3, XeOF2 and XeO3) and methyl (CH3) or ethyl (C2H5) radical by means of ab initio calculations. This interaction is named as single-electron aerogen bond (SEAB), in view of the concepts of aerogen bond and single-electron bond interactions. The properties of SEABs are studied by molecular electrostatic...
This work presents an ab initio study on chalcogen–hydride interactions in several binary complexes of chalcogen-containing molecules with HXeH. The geometries, H–Xe stretching frequencies and interaction energies of XCY···HXeH binary complexes are investigated at MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory, where X = O, S, Se, Te and Y = S, Se, Te. For each XCY···HXeH complex, a chalcogen–hydride...
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