Structure determination of two intercalated compounds VOPO4·(CH2)4O and VOPO4·OH—(CH2)2—O—(CH2)2—OH; synchrotron powder diffraction and molecular modelling

摘要: The crystal structures of two intercalated compounds have been determined using a combination synchrotron powder diffraction and molecular mechanics simulations: (1) vanadyl phosphate with tetrahydrofuran, VOPO4·(CH2)4O, (2) diethylene glycol, VOPO4·HO(CH2)2O(CH2)2OH. Both intercalates preserve the tetragonal space group P4/n, as found in host structure VOPO4·2H2O. (1): = 6.208, c 8.930 A, Z = 2, Dx 2.51 g cm−3; (2): 6.223, 11.417 A, Z 2, Dx = 2.66 g cm−3. exhibit same type orientational disorder arrangement guest molecules, observed compound water. These also exhibit, rather surprisingly, perfect ordering layer stacking without displacement disorder, characteristic many layered structures. Thanks to this regularity guests layers, could be used present determination. results enabled analysis effect geometrical parameters characterizing mutual host–guest complementarity guest–guest interaction on packing intercalates.