title: 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.
authors.affiliation: Department of Chemistry and Center for Theoretical Studies, Indian Institute of Technology , Kharagpur 721302, India.
authors.forename: Sudip
authors.initials: S
authors.lastname: Pan
authors.forename: Diego
authors.initials: D
authors.lastname: Moreno
authors.forename: José Luis
authors.initials: JL
authors.lastname: Cabellos
authors.forename: Jonathan
authors.initials: J
authors.lastname: Romero
authors.forename: Andres
authors.initials: A
authors.lastname: Reyes
authors.forename: Gabriel
authors.initials: G
authors.lastname: Merino
authors.forename: Pratim K
authors.initials: PK
authors.lastname: Chattaraj