Institute of Molecular Science, Shanxi University, Taiyuan 030006, People's Republic of China.
J Chem Phys. 2013 Jul 28;139(4):044308. doi: 10.1063/1.4816010.
Photoelectron spectroscopy and density-functional theory are combined to study the structures and chemical bonding in boron-gold alloy clusters and boron boronyl clusters: B3Au(n)(-) and B3(BO)n(-) (n = 1, 2). Vibrationally resolved photoelectron spectra are obtained for all four species and the B-Au and B-BO clusters exhibit similar spectral patterns, with the latter species having higher electron binding energies. The electron affinities of B3Au, B3Au2, B3(BO), and B3(BO)2 are determined to be 2.29 ± 0.02, 3.17 ± 0.03, 2.71 ± 0.02, and 4.44 ± 0.02 eV, respectively. The anion and neutral clusters turn out to be isostructural and isovalent to the B3H(n)(-)∕B3H(n) (n = 1, 2) species, which are similar in bonding owing to the fact that Au, BO, and H are monovalent σ ligands. All B3Au(n)(-) and B3(BO)n(-) (n = 1, 2) clusters are aromatic with 2π electrons. The current results provide new examples for the Au∕H and BO∕H isolobal analogy and enrich the chemistry of boronyl and gold.
光电电子能谱和密度泛函理论相结合，研究了硼金合金团簇和硼硼烷团簇：B3Au(n)(-)和 B3(BO)n(-) (n = 1, 2)的结构和化学成键。对所有四种物质都获得了振动分辨光电电子能谱，并且 B-Au 和 B-BO 团簇表现出相似的光谱模式，后一种物质具有更高的电子结合能。B3Au、B3Au2、B3(BO)和 B3(BO)2 的电子亲和能分别确定为 2.29 ± 0.02、3.17 ± 0.03、2.71 ± 0.02 和 4.44 ± 0.02 eV。阴离子和中性团簇被证明与 B3H(n)(-)∕B3H(n) (n = 1, 2)物质具有相同的结构和价态，由于 Au、BO 和 H 是单价 σ 配体，它们在成键方面相似。所有 B3Au(n)(-)和 B3(BO)n(-) (n = 1, 2)团簇都是具有 2π 电子的芳香族化合物。目前的结果为 Au∕H 和 BO∕H 等电子类比提供了新的例子，并丰富了硼烷和金的化学。
