BAl4Mg?/0/+: Global Minima with a Planar Tetracoordinate or Hypercoordinate Boron Atom

We have explored the chemical space of BAl4Mg?/0/+ for first time and theoretically characterized several isomers with interesting bonding patterns. used intuition a cluster building method based on tabu-search algorithm implemented in Python program aggregation reaction (PyAR) to obtain maximum number possible stationary points. The global minimum geometries anion (1a) cation (1c) contain planar tetracoordinate boron (ptB) atom, whereas geometry neutral (1n) exhibits pentacoordinate (ppB) atom. low-lying (2a) (3c) also ppB isomer (2n) ptB Ab initio molecular dynamics simulations carried out at 298 K 2000 fs suggest that all are kinetically stable, except 3c. Simulations low temperatures (100 200 K) predict even 3c is which contains Various analyses (NBO, AdNDP, AIM, etc.) these six different understand Based results, we conclude ptB/ppB scenarios prevalent systems. Compared carbon counter-part, CAl4Mg?, here (BAl4Mg?) obeys 18 valence electron rule, as B has one fewer than C. However, species break rule 17 16 electrons, respectively. affinity (EA) BAl4Mg slightly higher (2.15 eV) CAl4Mg (2.05 eV). EA value, it believed molecules can be identified gas phase. All exhibit ?/? double aromaticity. Energy decomposition analysis predicts interaction between BAl4?/0/+ Mg ionic