In Quest
of Strong Be–Ng Bonds among the Neutral Ng–Be Complexes
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Abstract
The
global minimum geometries of BeCN<sub>2</sub> and BeNBO are linear
BeN–CN and BeN–BO, respectively. The Be center of BeCN<sub>2</sub> binds He with the highest Be–He dissociation energy
among the studied neutral He–Be complexes. In addition, BeCN<sub>2</sub> can be further tuned as a better noble gas trapper by attaching
it with any electron-withdrawing group. Taking BeO, BeS, BeNH, BeNBO,
and BeCN<sub>2</sub> systems, the study at the CCSD(T)/def2-TZVP level
of theory also shows that both BeCN<sub>2</sub> and BeNBO systems
have higher noble gas binding ability than those related reported
systems. Δ<i>G</i> values for the formation of NgBeCN<sub>2</sub>/NgBeNBO (Ng = Ar–Rn) are negative at room temperature
(298 K), whereas the same becomes negative at low temperature for
Ng = He and Ne. The polarization plus the charge transfer is the dominating
term in the interaction energy
