Prediction of donor-acceptor-type novel noble gas complexes in the triplet electronic state.

Abstract

Closed-shell noble gas (Ng) compounds in the singlet electronic state have been extensively studied in the past two decades after the revolutionary discovery of 1HArF molecule. Motivated by the experimental identification of very strong donor-acceptor-type singlet-state Ng complex 1ArOH+, in the present article, for the first time, we report new donor-acceptor-type noble gas complexes in the triplet electronic state (3NgBeN+ (Ng = He-Rn)), where most of the Ng-Be bond lengths are smaller than the corresponding covalent limits. The newly proposed complexes are predicted to be stable by various computational tools, including coupled-cluster and multireference-based methods, with strong Ng-Be bonding (40.4-196.2 kJ mol-1). We have also investigated 3NgBeP+ (Ng = He-Rn) complexes for the purpose of comparison. Various computational results, including the structural parameters, bonding energies, vibrational frequencies, and atoms-in-molecule properties suggest that it may be possible to prepare and characterize these triplet state complexes through suitable experimental technique(s).