In Quest of Strong Be–Ng Bonds among the Neutral Ng–Be Complexes

Abstract

The global minimum geometries of BeCN2 and BeNBO are linear BeN–CN and BeN–BO, respectively. The Be center of BeCN2 binds He with the highest Be–He dissociation energy among the studied neutral He–Be complexes. In addition, BeCN2 can be further tuned as a better noble gas trapper by attaching it with any electron-withdrawing group. Taking BeO, BeS, BeNH, BeNBO, and BeCN2 systems, the study at the CCSD(T)/def2-TZVP level of theory also shows that both BeCN2 and BeNBO systems have higher noble gas binding ability than those related reported systems. ΔG values for the formation of NgBeCN2/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.