引用本文:
蓝蓉, 李浩然, 韩世钧. 基于LFHB 理论模型关联和预测醇+惰性溶剂的1H NMR 化学位移[J]. 物理化学学报,
2005, 21(11): 1295-1298.
doi:
10.3866/PKU.WHXB20051120
Citation: LAN Rong, LI Hao-ran, HAN Shi-jun. Correlation of 1H NMR Chemical Shift for Alcohol + Inert Solvent Mixtures by LFHB Model[J]. Acta Physico-Chimica Sinica, 2005, 21(11): 1295-1298. doi: 10.3866/PKU.WHXB20051120
Citation: LAN Rong, LI Hao-ran, HAN Shi-jun. Correlation of 1H NMR Chemical Shift for Alcohol + Inert Solvent Mixtures by LFHB Model[J]. Acta Physico-Chimica Sinica, 2005, 21(11): 1295-1298. doi: 10.3866/PKU.WHXB20051120
基于LFHB 理论模型关联和预测醇+惰性溶剂的1H NMR 化学位移
摘要:
运用含氢键缔合的格子流体状态方程(LFHB), 仅用一个参数关联了一元醇-惰性溶剂共17个体系29套1H NMR化学位移数据. 并且用关联参数成功预测了不同温度下丁醇+环己烷的化学位移. 所得结果与化学缔合理论的结果进行了比较. 对于某些体系在稀浓度范围LFHB的计算氢键缔合度要低于化学缔合理论的结果. 并且分析了LFHB理论中的物理参数和化学参数对于缔合度计算的不同影响.
English
Correlation of 1H NMR Chemical Shift for Alcohol + Inert Solvent Mixtures by LFHB Model
Abstract:
The lattice-fluid hydrogen bond equation of state model(LFHB model) is used to correlate 1H NMR chemical shift of the proton in hydroxyl(—OH) of alcohol + inert solvent mixtures. The 29 sets of data for 17 systems are correlated using only one parameter. In addition, this parameter can be used to predict the chemical shift of mixtures at different temperatures.
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