One-dimensional uranium-organic coordination polymers: Crystal and electronic structures of uranyl-diacetohydroxamate

摘要

The structure of the uranyl-diacetohydroxamate compound, UO _2(C_2NO_2H_4)_2, was elucidated using a combination of single crystal X-ray diffraction measurements and all-electron scalar relativistic density functional calculations. This polymeric compound crystallizes in the C2/c space group (IT No. 15; a = 12.8386(13) ?, b = 7.5661(7) ?, c = 8.9299(9) ?, β = 103.185(2)°; Z = 4), with main-chain repeating units featuring a bidentate structure analogous to that frequently found for d-block as well as lanthanide metal ions. Density functional analysis reveals that this compound is a semiconductor, with a direct band gap of 1.1 eV.