Correlation of ^1H NMR Chemical Shift for Aqueous Solutions by Statistical Associating Fluid Theory Association Model

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Correlation of ^1H NMR Chemical Shift for Aqueous Solutions by Statistical Associating Fluid Theory Association Model

XU Bo; LI Haoran; WANG Congmin; XU Yingjie; HAN Shijun

Department of Chemistry, Zhejiang University, Hangzhou 310027, China

Received:1900-01-01 Revised:1900-01-01 Online:2005-04-28 Published:2005-04-28
Contact: XU Bo

SAFT缔合模型关联含水体系的¹H NMR

许波; 李浩然; 王从敏; 许映杰; 韩世钧

Department of Chemistry, Zhejiang University, Hangzhou 310027, China

通讯作者: 许波

Abstract

Abstract: ^1H NMR chemical shifts of binary aqueous mixtures of acylamide, alcohol, dimethyl sulphoxide (DMSO), and acetone are correlated by statistical associating fluid theory (SAFT) association model. The comparison between SAFT association model and Wilson equation shows that the former is better for dealing with aqueous solutions. Finally, the specialties of both models are discussed.

Key words: Statistical associating fluid theory (SAFT), association model, NMR, chemical shift, aqueous solution

摘要： ^1H NMR chemical shifts of binary aqueous mixtures of acylamide, alcohol, dimethyl sulphoxide (DMSO), and acetone are correlated by statistical associating fluid theory (SAFT) association model. The comparison between SAFT association model and Wilson equation shows that the former is better for dealing with aqueous solutions. Finally, the specialties of both models are discussed.

关键词: 核磁共振技术;水溶液;氢键;敏感性;温度;热力学性质

XU Bo, LI Haoran, WANG Congmin, XU Yingjie, HAN Shijun. Correlation of ^1H NMR Chemical Shift for Aqueous Solutions by Statistical Associating Fluid Theory Association Model[J]. , DOI: .

许波,李浩然,王从敏,许映杰,韩世钧. SAFT缔合模型关联含水体系的¹H NMR[J]. , DOI: .

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