Self-assembly Syntheses, Crystal Structures and Quantum Chemistry of Two UO22+ Complexes

Two UO22+ complexes {[C5H4 N(O)C=N-N=C(Ph)-(Ph)C=N-N=C(O)-C5H4N](2)UO2(CH3OH)} (I) and {[C5H4N(O)C=N-N=C(Ph)-(Ph)C=N-N=C(O)-C5H4N](2)UO2 (C5H4N(O)C=N-NH2)} (II) were synthesized and characterized by IR, elemental analysis and thermal stability analysis, and the crystal structures were determined by X-ray diffraction. The crystal of complex I belongs to monoclinic system, space group P2(1)/n with alpha = 11.7678(4), b = 16.9667(6), c = 14.3051(5) angstrom, beta = 98.918(3)degrees, Z = 4, V = 2821.64(17) angstrom(3), D-c = 1.837 Mg.m(-3), mu(MoK alpha) = 5.805 mm(-1), F(000) = 1504, R = 0.0346 and wR = 0.0688. The crystal of complex II is of triclinic system, space group P (1) over bar with a = 11.6417(5), b = 11.7297(5), c = 14.2197(5) angstrom, alpha = 71.697(4)degrees, beta = 86.020(3)degrees, gamma = 71.572(4)degrees, Z = 2, V = 1748.02(12) angstrom(3), D-c = 1.742 Mg.m(-3), mu(MoK alpha) = 4.704 mm(-1) , F(000) = 894, R = 0.0283 and wR = 0.0537. The Ul is a seven-coordinate pentagonal bipyramidal configuration in I and an eight-coordinate hexagonal dipyramidal configuration in II. The thermal stability and quantum chemical calculations of I and II were also investigated.

Automated summary

Two UO22+ complexes were synthesized and characterized, with crystal structures determined by X-ray diffraction. The complexes exhibited different crystal systems, space groups, and coordination configurations, showing unique thermal stability and quantum chemical properties.