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Au/H相似性的研究是现代化学中的一个热门话题.我们从理论上报道Au/H相似的新成员:共价化合物B2Au4,离子化合物Al2Au4和BAl Au4.采用密度泛函和波函数理论方法对比研究了缺电子体系B2Au4、Al2Au4和BAl Au4的几何和电子结构.详细讨论了它们基态结构的轨道、适应性自然密度划分(Ad NDP)和电子局域函数(ELF)分析.计算结果表明稍微扭曲变形的C2B2Au4是基态结构,在这个共价化合物中含有两个B―Au―B三中心二电子(3c-2e)键.然而C3vAl+(Al Au4)-和C3vAl+(BAu4)-被研究证明是含有三个X―Au―Al三中心二电子键的类盐化合物(在Al2Au4中X=Al,BAl Au4中X=B).Al2Au4和BAl Au4是至今为止首例报道的在离子缺电子体系中含有金桥键的化合物.同时计算了B2Au4-、Al2Au4-和BAl Au4-阴离子基态结构的绝热剥离能和垂直剥离能,为实验表征提供依据.文中报道的金桥键为共价键和离子键相结合的缺电子体系提供了一个有趣的键合模式,有助于设计含有高度分散金原子的新材料和催化剂.
The study of Au / H similarity is a hot topic in modern chemistry.We report theoretically the new Au / H similar members: the covalent compound B2Au4, the ionic compounds Al2Au4 and BAl Au4. Using density functional theory and wave function theory The geometries and electronic structures of the electron-deficient systems B2Au4, Al2Au4 and BAl Au4 were comparatively studied.The orbital structure, AdNDP and ELF analysis of their ground-state structures were discussed in detail.The results of the calculations show that the electron- The distorted C2B2Au4 is the ground state structure and contains two B-Au-B tri-site di- (3c-2e) bonds in this covalent compound. However, C3vAl + (Al Au4) - and C3vAl + (BAu4) (X = Al in Al2Au4, X = B in BAl Au4) .Al2Au4 and BAlAu4 are the first reported salt ion compounds in ion-deficient systems And the compounds containing gold bridge.The calculated results of the adiabatic debonding energies and vertical debonding energies of B2Au4-, Al2Au4- and BAl Au4- anion ground state structures provide the basis for the experimental characterization.The gold bridged bonds reported in this paper are covalent and ionic bond The lack of electronic systems provided Interesting bonding pattern, contribute to the design of new materials and a catalyst containing highly dispersed gold atom.