Department of Chemistry, Tongji University, Shanghai, China.
J Phys Chem A. 2011 Dec 15;115(49):14175-83. doi: 10.1021/jp2076148. Epub 2011 Nov 17.
Laser ablated V, Nb, and Ta atoms react with molecular hydrogen in excess neon at 4 K to give vanadium, niobium, and tantalum dihydrides that further react with H(2) to form VH(2)(H(2)), NbH(4), and TaH(4). The reaction products are identified by deuterium and deuterium hydride isotopic substitution. DFT and CCSD theoretical calculations are used to predict energies, geometries, and vibrational frequencies for these novel metal hydrides complex and molecules. The vanadium dihydride hydrogen complex, VH(2)(H(2)), is identified, while the niobium and tantalum tetrahydrides, NbH(4) and TaH(4,) with D(2d) symmetry structures are confirmed. Reactions of group 5 metal atoms with H(2) condensing in solid hydrogen gave VH(2)(H(2)) and the higher tetrahydride-hydrogen complexes NbH(4)(H(2))(4) and TaH(4)(H(2))(4).
激光烧蚀 V、Nb 和 Ta 原子与过量氖中的分子氢反应，生成 V、Nb 和 Ta 二氢化物，这些二氢化物进一步与 H(2)反应，形成 VH(2)(H(2))、NbH(4)和 TaH(4)。反应产物通过氘和重氢同位素取代来鉴定。DFT 和 CCSD 理论计算用于预测这些新型金属氢化物复合物和分子的能量、几何形状和振动频率。鉴定了 V 二氢化物氢复合物 VH(2)(H(2))，同时还确认了具有 D(2d)对称结构的 NbH(4)和 TaH(4)的四氢化物。在固态氢中冷凝的第 5 族金属原子与 H(2)的反应生成了 VH(2)(H(2))和更高的四氢化物-氢配合物 NbH(4)(H(2))(4)和 TaH(4)(H(2))(4)。
