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以四氯化碳稀溶液中的(R)-1,3-丁二醇的聚集体系作为解析多聚体及其结构的模型.利用FSMWEFA(fixed-size moving window evolving factor analysis)结合PCA(principal component analysis),SIMPLISMA(simple-to-use interactive self-modeling mixture analysis)和ITTFA(iterative target transformation factor analysis)等分析方法对(R)-1,3-丁二醇溶液的红外光谱的组成进行分析,通过计算聚集度和平衡常数,确定(R)-1,3-丁二醇在惰性溶液中为单体-三聚体体系.同时运用密度泛函(DFT,density functional theory)对三聚体的结构进行解析,讨论了影响环形三聚体的结构因素.
The aggregation system of (R) -1,3-butanediol in dilute solution of carbon tetrachloride was used as a model to analyze the multimers and their structures.Using fixed-size moving window evolving factor analysis (FSMWEFA) and PCA component analysis, SIMPLISMA (Simple-to-use interactive self-modeling mixture analysis) and ITTFA (iterative target transformation factor analysis) were used to analyze the IR spectra of (R) -1,3-butanediol (R) -1,3-butanediol was determined to be a monomer-trimer system in an inert solution by calculating the degree of aggregation and the equilibrium constant.At the same time, the density functional theory (DFT) The structure of the ring was analyzed, and the structural factors affecting the ring trimer were discussed.