A B3LYP Study Searching for B-B Triple Bond in XBBX System (X= CO, CS, N2, CNCH3, H2O, H2S, NH3, PH3, C5H5N, F-, CN-, NO2-)

A DFT study using B3LYP/6-311+G(3df,2p) method, has been performed to investigate the total energies, equilibrium geometries, bonding energies, and the values of spin contamination of BX and XBBX molecules, where X=CO, CS, N2, CNCH3, H2O, H2S, NH3, PH3, C5H5N, F-, CN-, NO2-. NBO analysis calculations also obtain the natural charges and bond orders at B3LYP/6-311+G(3df,2p) level. The quadruplet is ground state for both CO and CS ligands, by dimer of which can form stable singlet of XBBX. But for the remaining ligands, the doublets are ground states, contrary to the BCO and BCS systems.

Huimin Bi, Pengtao Xie, Xingquan Chai, Yan Liu, Qing li and Cuihong Sun