水化与非水化－2－乙基己基磷酸单－2－乙基己基酯钠盐的红外吸收强度研究  

STUDY ON INFRARED INTENSITY CALCULATION OF THE UNHYDRATD AND HYDRATED SODIUM MONO-2-ETHYLHEXYL-2-ETHYLHEXYL PHOSPHATE (NaA)

作　　者：刘文天[1] 李彦[1] 施鼐[1] 吴瑾光[1] 王秀珍[1] 卞江 黎乐民[1] 徐光宪[1] 

机构地区：[1]北京大学化学系

出　　处：《光谱学与光谱分析》1995年第3期31-36,共6页Spectroscopy and Spectral Analysis

基　　金：攀登计划基金;国家自然科学基金

摘　　要：本文对水化与非水化２－乙基己基磷酸单－２－乙基已基酯钠盐在简化结构的假定下进行了简正分析，给出了谱带的指认；并利用ＣＮＤＯ／２方法进行了红外吸收强度计算。结果表明该分子在水化后Ｐ＝Ｏ和Ｐ—Ｏ—Ｃ谱带的吸收强度都增加，经过四个实际样品的检验证明港带强度增加的计算值与实验值符合很好。这一结果为应用极性基团红外谱带强度变化来研究其水化作用提供了理论基础。Using a simplified structure model, the normal coordination analysis of NaA and NaA .H2O and the infrared intensity calculation of unhydrated and hydrated P=O and P--O--C bands were performed, Their dipole gradients were obtained by CNDO/2 method.From the calculation, it is indicated that the intensities of P=O and P--O--C should increase with hydration, which is in agreement with the experimental data and theoretically proves that the infrared intensity should be a measurment of hydration and molecular interactions.

关 键 词：膦酸 乙基己基酯钠盐 水化 红外吸收强度 

分 类 号：O627.51[理学—有机化学] O657.33[理学—化学]