【摘要】 通过5-溴戊酸和三苯基膦反应合成4-羧丁基三苯基溴化膦,并用熔点、红外和核磁表征。采用X射线单晶衍射仪测定其晶体结构,晶体结构分析其晶体属三斜晶系,P1空间群,晶胞参数为α=9.2690（19）,b=13.674（3）,c=17.075（3）,α=88.91（3）°,β=87.15（3）°,γ=81.07（3）°,Dc=1.379 g/cm^-3,Z=2,F（000）=912,μ=2.015 mm^-1,最终偏差因子R₁=0.0839,wR₂=0.1554。使用Gaussian 03程序,用量子化学方法计算了该化合物的优化结构、电荷分布、分子总能量、前线轨道能量以及前线轨道的组成。算得键长键角数据和晶体结构数据基本相符,净电荷分布计算预测的氢键组成和晶体结构一致。结果表明计算得到的分子几何优化结构可靠,所用计算方法可靠。更多还原

【Abstract】 4-Carboxybutyl)triphenylphosphonium bromide was synthesized by the reaction of 5-bromovaleric acid with triphenylphosphine. It was characterized by melting point,IR and ¹H NMR spectra.Its crystal structure was determined by X-ray single crystal diffraction. The crystal belongs to triclinic space,group of P1,withα=9.2690（19）,b=13.674（3）,c=17.075（3）,α=88.91 （3）°,β=87.15（3）°,γ=81.07（3）°,Dc=1.379 g/cm³,Z=2,F（000） =912,μ=2.015 mm^-1,and the final deviation factor R₁=0.0839 and wR₂=0.1554.The optimized structure,charge distribution,molecular total energy,HOMO and LUMO and the composition of frontier orbital were calculated by quantum chemical method.The result shows that the bond lengths and bond angles obtained by quantum chemical calculation were almost the same with those of the experiment,suggesting that the molecular geometry optimization of the structure was reliable,and the calculation method used was reliable.The composition of hydrogen bonds predicted by the net charge distribution calculation were the same as the crystal structures.更多还原