Ferrocene analogues of sandwich B_(12)·Cr·B _(12): A theoretical study

摘要

The bowl B_(12) cluster was previously reported to be analogous to benzene and predicted to be one of the best candidates to be new inorganic ligands. The structural stability and electronic properties of a new sandwich compound Cr(B(12))_2 (D_3d) have been investigated by using density functional theory. It is found that the sandwich Cr(B _(12))_2 (D_(3d)) is a stable complex with large binding energy (-5.93 eV) and HOMO-LUMO gap (2.37 eV), as well as Fe(C _5H_5)_2 and Cr(C_6H_6) _2, following the 18-electron principle. The detailed molecular orbitals and aromaticity analyses indicate that the sandwich compound Cr(B _(12))_2 (D_(3d)) is electronically very stable. The natural bond orbital analysis suggests that spd-π interaction plays an important role in the sandwich compounds.