Exploring lithium bonding interactions between noble-gas hydrides HXeY and LiX molecules (Y=H, CN, NC and X=H, CN, NC, OH, NH2, CH3): A theoretical study

摘要: Abstract Quantum chemical calculations were performed to analyze the existence of intermolecular lithium bond interactions in HXeY (Y = H, CN, NC) complexes with LiX, where X = H, NC, OH, NH 2 , and CH 3 . The geometry optimizations between LiX MP2 M06–2X methods using aug-cc-pVTZ basis set. One can see that, H–Xe stretching mode molecules shifts upon complexation higher energy, i.e. exhibits a blue shift. H−Xe are attributed enhancement (HXe) + Y − ion-pair character complexation. global minimum for HXeY⋯LiX was found on potential energy surface structure I, linear Xe–Y⋯Li interaction. It is seen that interaction energies span over range from −9.5 −31 kcal/mol at CCSD(T)/aug-cc-pVTZ level theory. For all studied, dominant attractive contributions mostly originate electrostatic E elst According quantum theory atoms (QTAIM), studied here display characters closed-shell noncovalent interactions. redistribution electron density critical points complex formation also noticeable, which accord computed frequency complexes.