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溶液中丙酸红外羰基振动频变与溶剂参数相关性分析 被引量：1

Correlative analysis between carbonyl stretching vibration frequency of propionic acid in solution and solvent constants
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摘要 运用KBM模型、电子给体-受体模型和线性溶剂化能关系式(LSER)对丙酸在15种不同有机溶剂中羰基伸缩振动频率进行相关分析.结果表明,在有机溶剂中丙酸羰基伸缩振动频率的多参数LSER模型的相关性明显优于单参数KBM模型和电子给体-受体模型;LSER模型的标准偏差明显小于KBM模型和电子给体-受体模型.LSER模型能较好解释在有机溶剂中引起丙酸羰基伸缩振动频率变化的主要原因,导致游离丙酸羰基伸缩振动频率变化的是溶质-溶剂之间的氢键作用和偶极-偶极作用,丙酸二聚体羰基伸缩振动频率变化的主要原因是偶极-偶极作用.LSER模型用于预测在有机溶剂中丙酸羰基伸缩振动频率时具有较好的准确性和稳定性. The carbonyl stretching vibration frequencies of propionic acid （PA） in 15 different organic solvents were analyzed by KBM modeling, the donor-acceptor modeling and linear solvation energy relationships （LSER） respectively. The experimental results showed the carbonyl stretching vibration frequency of PA exhibits a best correlation using the LSER with multi-variable control techniques. The standard deviation of the LSER is obviously smaller than that of KBM modeling and the donor-acceptor modeling. Furthermore, LSER can be used to explain the main reasons of causing the carbonyl stretching vibration frequencies shift for PA in organic solvents. The main reasons for free-PA are the intermolecular hydrogen bond and the dipole-dipole interaction between free-PA and solvents, and the one for PA dimer is the dipoledipole interaction between PA dimer and solvents. The LSER is successful with good stability and accuracy for predicting of the carbonyl stretching vibration frequency of either free-PA or PA dimer in organic solvents.
作者 施介华 沈丽君
机构地区 浙江工业大学绿色合成技术国家重点实验室培育基地
出处 《浙江工业大学学报》 CAS 北大核心 2010年第6期611-615,共5页 Journal of Zhejiang University of Technology
关键词 丙酸 羰基 红外光谱 溶剂效应 KBM模型 电子给体-受体模型 线性溶剂化能关系式 propionic acid carbonyl infrared spectra solvent effect KBM modeling donor-acceptor modeling linear solvation energy relationships
分类号 O657.33 [理学—分析化学]
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参考文献17

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共引文献12

同被引文献18

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浙江工业大学学报
2010年 第6期

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