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Updated: May 6, 2026

Thermochemical Studies of NiII and ZnII Ternary Complexes Using Ion Mobility-Mass Spectrometry
Published on: June 8, 2022
In quest of strong Be-Ng bonds among the neutral Ng-Be complexes
Sudip Pan1, Diego Moreno, José Luis Cabellos
1Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology , Kharagpur 721302, India.
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.
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