Beryllium Dimer Reactions with Acetonitrile: Formation of Strong Be-Be Bonds.

ABSTRACT: Laser ablated Be atoms have been reacted with acetonitrile molecules in 4 K solid neon matrix. The diberyllium products BeBeNCCH₃ and CNBeBeCH₃ have been identified by D and ¹³C isotopic substitutions and quantum chemical calculations. The stabilization of the diberyllium species is rationalized from the formation of the real Be-Be single bonds with bond distances as 2.077 and 2.058 Å and binding energies as -27.1 and -77.2 kcal/mol calculated at CCSD (T)/aug-cc-pVTZ level of theory for BeBeNCCH₃ and CNBeBeCH₃, respectively. EDA-NOCV analysis described the interaction between Be₂ and NC···CH₃ fragments as Lewis "acid-base" interactions. In the complexes, the Be₂ moiety carries positive charges which tra

SUBMITTER: Cong F 

PROVIDER: S-EPMC10779904 | biostudies-literature | 2023 Dec

REPOSITORIES: biostudies-literature