Theoretical study on the structures of boron-nitrogen alternant open chain compounds

The Hartree-Fock HF/cc-pVDZ method, the density functional theory B3LYP/cc-pVDZ method and the Møller-Plesset MP2/cc-pVDZ method are employed to optimize the structures of a series of boron-nitrogen alternant open-chain compounds and their isomers. The results show that all the three methods can obtain reasonable structures. The relative stabilities of the isomers are compared based on the energies refined at the CCSD (T)/cc-pVTZ level of theory. The electronic properties of these compounds are also discussed.