Theoretical prediction of donor-acceptor type novel complexes with strong noble gas-boron covalent bond

The experimental identification of NgBeO molecules, followed by the recent theoretical exploration of super-strong NgBO + (Ng = He-Rn) ions motivated us to investigate the stability of iso-electronic NgBNH + (Ng = He-Rn) ions using various ab initio -based quantum chemical methods. The hydrogen-like chemical behavior of gold in small clusters and molecules also inspired us to study the nature of the bonding interactions in NgBNAu + ions compared to that in NgBNH + ions. The calculated Ng-B bond lengths in the predicted ions have been found to be much lower than the corresponding covalent limits, indicating a covalent Ng-B interaction in both the NgBNH + and NgBNAu + ions. In addition, the Ng-B bond dissociation energies are found to be in the range of 136.7-422.8 kJ mol −1 for NgBNH + and 77.4-319.1 kJ mol −1 for NgBNAu + , implying the stable nature of the predicted ions. Interestingly, the Ng-B bond length (except for Ne) is the lowest reported to date together with the highest He-B and Ne-B binding energies considering all the neutral and cationic complexes containing Ng-B bonding motifs. Moreover, the natural bonding orbital (NBO) and electron density-based atoms-in-molecule (AIM) analysis reveal the covalent nature of the Ng-B bond in the predicted ions. Furthermore, the energy decomposition analysis together with the natural bond orbital in the chemical valence (EDA-NOCV) studies indicate that the orbital interaction energy is the main contributor to the total attraction energy in the Ng-B bonds. All the calculated results indicate the hydrogen-like chemical behavior of gold in the predicted NgBNM + ions, showing further evidence of the concept of "gold-hydrogen analogy". Also, for comparison, the corresponding Cu and Ag analogs are investigated. All the computed results together with the experimental identification of the NgMX (Ng = Ar-Xe; M = Cu, Ag, Au; X = F, Cl), ArOH + , and NgBeO (Ng = Ar-Xe) systems clearly indicate that it may be possible to prepare and characterize the predicted NgBNM + ions experimentally using suitable technique(s). Noble gas donor-acceptor type complexes with Ng-B covalent bonding! First ever report on very strong noble gas-boron (NgBNM + ; Ng = He-Rn; M = H, Cu, Ag, Au) complexes with shortest Ng-B bond length, predicted through quantum chemical calculations.