基于LFHB理论模型关联和预测醇+惰性溶剂的1HNMR化学位移.pdfVIP

物理化学学报（Wuli Huaxue Xuebao) November Acta Phys. Chim. Sin., 2005, 21(11) ：1295 1298 1295 1 Correlation of H NMR Chemical Shift for Alcohol + Inert Solvent Mixtures by LFHB Model LAN, Rong LI, Hao鄄Ran HAN, Shi鄄Jun (Dep artment of Chemistry, Zhej iang University, Hangzhou 31002 7) 1 Abstract The lattice鄄fluid hydrogen bond equation of state model(LFHB model) is used to correlate H NMR chemi- cal shift of the proton in hydroxyl(—OH) of alcohol + inert solvent mixtures. The 29 sets of data for 17 systems are cor- related using only one parameter. In addition, this parameter can be used to predict the chemical shift of mixtures at dif- ferent temperatures. Keywords: 1H NMR chemical shift, Hydrogen bond, Lattice fluid theory, Alcohol The relationship between spectroscopic data and statistical correlated parameter and parameters of the LFHB EOS, we also thermodynamic theory interested many researchers. In 1953, 1 try to predict the H NMR chemical shift of the mixture at differ- Gutowsky et al.[1] proposed a relationship between them. One at- ent temperatures. testation for the theories is the ability to correlate and predict spectroscopic data. Several approaches were proposed. The 1 Theory chemical association theory[2鄄4] is the most commonly used which