Tetraborane(10), B4H10: structures in gaseous and crystalline phases

摘要: Supplementing gas-phase electron-diffraction data with restraints derived from a graded series of ab initio calculations makes possible refinement all geometrical parameters and amplitudes vibration. By avoiding the need to fix some parameters, this technique yields structures which are more completely refined thus have reliable standard deviations than procedures used previously. It has been applied structure arachno boron hydride tetraborane(10), B4H10. Salient structural (rα0 structure) were found be: r[B(1)–B(2)] 186.6(2), r[B(1)–B(3)] 173.7(5), r[B(1)–H(1,2)] 123.0(15), r[B(2)–H(1,2)] 141.7(8), r[B(1)–H(1)] 119.8(8), r[B(2)–H(2)]endo] 121.0(8) r[B(2)–H(2)exo] 120.5(8) pm; butterfly angle 117.2(4)°. The crystal was also redetermined at 100 K. All gas-phase, crystallographic be in good agreement.