文献类型：期刊文献

英文题名：A detail study of the microstructure of methyl benzoate/methanol mixture proved by IR spectra, excess infrared wavenumber, and physicochemical properties

作者：Feng, Xiao[1];Chen, Tingting[1];Yin, Yucliao[1];Xu, Yingjie[1]

机构：[1]Shaoxing Univ, Dept Chem, Shaoxing 312000, Zhejiang, Peoples R China

年份：2020

卷号：302

外文期刊名：JOURNAL OF MOLECULAR LIQUIDS

收录：SCI-EXPANDED(收录号：WOS:000518870300035)、、EI(收录号：20200408086190)、Scopus(收录号：2-s2.0-85078206532)、WOS

基金：The authors are grateful for the financial supports from National Natural Science Foundation of China (No. 21978172), National Natural Science Foundation of Zhejiang Province (no. Y188060014), National Undergraduate Training Program for Innovation and Entrepreneurship (no. 201810349013), Undergraduate Scientific and Technological Innovation Project of Shaoxing University, the Key Teacher Training Research of Shaoxing University (no. 2016227). Authors also thank Prof. W.D. Dou and Dr. B.Y. Shi at Shaoxing University for operating Raman spectrometer.

语种：英文

外文关键词：IR spectra; Excess infrared wavenumber; Microstructure; H-bonding interaction; Physicochemical property; Methyl benzoate

外文摘要：By a comparative study of the concentration-dependent IR spectra of methyl benzoate (MB)/methanol-d(4) and MB/n-hexane mixtures, it is found that the infrared wavenumber ((v) over tilde of ester group (O=C-O) of MB in the former system decreased exponentially with the increase of mole fraction of MB (x(1)), while that of the latter system decreased linearly, suggesting that H-bonding interaction plays an important role in the microstructure of MB/methanol-d(4) mixture. Therefore, to explore the microstructure and characterize the strength of Hbonding interaction of MB/methanol mixture, the excess infrared wavenumber of a group ((v) over tilde (E)(group)) is proposed, showing that (v) over tilde (E)(O-D) of methanol-d 4 presents an S shape with a minimum value at x(1) approximate to 0.4 and a maximum value at x(1) approximate to 0.8, respectively. Furthermore, the absolute value of (v) over tilde (E)(O-D)(vertical bar(v) over tilde (E)(O-D)vertical bar) of the former is greater than that of the latter, suggesting that H-bonding interaction in methanol-d(4) molecules is stronger than that between methanol-d(4) and MB. While both (v) over tilde (E)(C=O) and (v) over tilde (E )(C-O)of MB show a negative deviation with minimum values at x(1) approximate to 0.4, and vertical bar(v) over tilde (E)(C=O)vertical bar is larger than vertical bar(v) over tilde (E)(C-O)vertical bar, indicating that C=O is directly involved in H-bonding interaction with O-D, resulting in the change (v) over tilde (E)(C-O) through the electronic conjugation effect. To confirm the microstructure obtained from IR spectra, densities, speeds of sound, and viscosities of MB/methanol mixture are measured and excess properties are calculated. The results show that both excess molar volumes and is- entropic compressibility deviations have a negative deviation with a minimum value at x(1) approximate to 0.4 which is good consistent with x(1) corresponding to the minimum value of (v) over tilde (E)(O-D), (v) over tilde (E)(C=O) and (v) over tilde (E)(C-O), respectively. Moreover, viscosity deviations exhibit a negative deviation with a minimum value at x(1) approximate to 0.8, which is good consistent with x(1) corresponding to the maximum value of (v) over tilde (E)(O-D). (C) 2020 Elsevier B.V. All rights reserved.