On the electronic structure and conflicting d-orbital aromaticity in the Re3O3− cluster
作者： Hua-Jin Zhai , Wen-Jie Chen , Xin Huang , Lai-Sheng Wang
DOI: 10.1039/C2RA00753C
关键词: X-ray photoelectron spectroscopy 、 Delocalized electron 、 Crystallography 、 Bond strength 、 Chemistry 、 Atomic physics 、 Molecular orbital 、 Electronic structure 、 Atomic orbital 、 Chemical bond 、 Aromaticity
摘要: The structure and chemical bonding in the Re3O3− cluster are investigated using photoelectron spectroscopy density-functional theory calculations. Vibrationally-resolved spectra were obtained, yielding an accurate electron affinity (2.54 ± 0.02 eV) a ground-state ReO stretching frequency (960 30 cm−1) for Re3O3 neutral cluster. It is shown that possesses C2v (1A1) consisting of Re3 triangle with one bridging two terminal oxygens. Molecular orbital analysis reveals core conflicting d-orbital aromaticity (π-antiaromatic σ-aromatic), consistent its symmetry. Well-resolved photodetachment transitions from Re 5dz2 δ orbitals allow bond strength resonance energy delocalized δ-bond to be estimated.
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