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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R_1=0.0839,wR_2=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。
4-Carboxybutyltriphenylphosphonium bromide was synthesized by the reaction of 5-bromovaleric acid with triphenylphosphine and characterized by melting point, infrared and nuclear magnetic resonance. The crystal structure was determined by X-ray single crystal diffractometer. The crystal structure of the crystal belongs to triclinic system with P1 space group. The unit cell parameters are α = 9.2690 (19) , b = 13.674 (3) , c = 17.075 (3) α, α = 88.91 (3) °, β = 87.15 (3) °, γ = 81.07 (3) °, Dc = 1.379 g / cm -3, Z = 2, F 912, μ = 2.015 mm -1, the final deviation factor R_1 = 0.0839, wR_2 = 0.1554. Gaussian 03 program was used to calculate the optimized structure, charge distribution, total molecular energy, frontier orbital energy and frontier orbital composition of the compound by quantum chemistry method. Calculated bond length keying data and the crystal structure data are basically consistent, net charge distribution calculated predicted hydrogen bond composition and crystal structure. The results show that the calculated molecular geometry optimization structure is reliable, the calculation method used is reliable.