Crown-like charge-transfer lithium-doped boron oxide complexes B8O2Li+/0

A variety of researches on boron oxide clusters have indicated the key role of boronyl (BO) group in the structures and bonding. Based upon global structural searches and electronic structure calculations at the B3LYP and single-point coupled cluster single double (triple) (CCSD(T)) levels, we present the possibility of construction of lithium-doped boron oxide B8O2Li+/0 clusters (1-2). Different from the structures of pure B-6(+/0/-) and B-6(BO)(2)(0/-), the B8O2Li+/0 which can be formulated as B-6(BO)(2)Li+/0 are not the double-chain structures, they are the crown-like structure, and the Li is like a diamond that links the crown. Detailed AdNDP analyses indicate the pi aromaticity of B8O2Li+ (1). The results obtained in this work reveal that the metal could influence the structures and properties of boron oxides significantly.