三氯乙酸二聚体红外光谱的理论研究

Theoretical Investigation on the IR Spectrum of 2,2,2-Trichloroacetic Acid Dimer

用密度泛函理论B3LYP方法选取6-311++G(d,p)基组对三氯乙酸-三氯乙酸复合物进行了量子化学计算研究,通过在相同水平下的频率振动分析发现了该势能面上的4个极小值点,其最稳定构型对应一强O…H-O型氢键,结合红外I(R)光谱,最稳定构型二聚体的IR计算光谱比三氯乙酸单体的IR计算光谱与实验更加符合。

It studies quantum chemistry calculation trichloroacetic acid dimer by density functional theory B3LYP selecting 6-311++G(d,p) basis set.Four equilibrium isomers are located on the potential energy surface through frequency vibration analysis in same condition and the most stable structure has a strong O…H-O hydrogen-bonding interaction.Compared with observing IR spectrum,the predicted spectrum of 2,2,2-trichloroacetic acid dimer is more reasonable than trichloroacetic acid monomer.