Abstract
An MP2/6-311++G(2d,2p) computational study of the beryllium-bonded dimers formed between FNgH/FKrCl noble-gas molecules and the BeH2 molecule predicted energetically stable planar structures. It was also found that the vacant 2p orbital of Be (perpendicular to the plane of the dyads) allows for strong electrostatic binding to several model nucleophiles Y (= F−, NH3 and NCH) to produce energetically stable non-planar Y⋯BeH2⋯FNgH/FKrCl triads. The beryllium bond is weakened by the interaction of the nucleophile but remains strongly-bound. A many-body interaction energy analysis and a charge-partitioning natural bond orbital (NBO) analysis are consistent with this finding. Attachment of the nucleophile Y to the H (or Cl) atom to form BeH2⋯FNgH/FKrCl⋯Y triads appears to destabilize the interaction since no local minima were obtained for these complexes.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
