|本期目录/Table of Contents|

[1]俞柯吉,刘茂祝,薛佳丹.乙酸甲酯的二聚体结构[J].浙江理工大学学报,2022,47-48(自科四):573-578.
　YU Keji,LIU Maozhu,XUE Jiadan.Dimer structure of methyl acetate[J].Journal of Zhejiang Sci-Tech University,2022,47-48(自科四):573-578.
点击复制

乙酸甲酯的二聚体结构()
分享到：

浙江理工大学学报[ISSN:1673-3851/CN:33-1338/TS]

卷:
第47-48卷
期数:
2022年自科第四期
页码:
573-578
栏目:
出版日期:
2022-09-30

文章信息/Info

Title:
Dimer structure of methyl acetate
文章编号:
1673-3851 (2022) 07-0573-06
作者:
俞柯吉; 刘茂祝; 薛佳丹
浙江理工大学理学院，杭州 310018
Author(s):
YU Keji; LIU Maozhu; XUE Jiadan
School of Science, Zhejiang Sci-Tech University, Hangzhou 310018, China
关键词:
乙酸甲酯; 二聚体结构; 偏振拉曼光谱; 浓度效应; 密度泛函理论
分类号:
O641；O657-35-644
文献标志码:
A
摘要:
乙酸甲酯中CO伸缩振动频率在红外光谱和拉曼光谱中存在较大差异，猜测是由乙酸甲酯的非重合效应所导致，通过二聚体结构来进行解释。利用密度泛函理论（Density functional theory，DFT）对二聚体结构进行计算，通过浓度稀释实验采集乙酸甲酯/CCl 4二元体系中CO伸缩振动的偏振拉曼光谱，结合二聚体结构分析CO伸缩振动的浓度效应。结果表明：乙酸甲酯二聚体结构的DFT计算结果与红外、拉曼的光谱相吻合；在偏振拉曼光谱中，各向同性和各向异性拉曼的CO伸缩振动频率在高浓度时存在差异，随着乙酸甲酯浓度降低，各向异性和各向同性拉曼的CO伸缩振动频率均往高波数移动，同时两者的频率差逐渐减小。该文提出的二聚体结构可合理地解释CO伸缩振动的浓度效应，这对液体分子聚集态结构的研究具有参考意义。

参考文献/References:

［ 1 ］ Baiz C R, Basiak B, Bredenbeck J, et al. Vibrational spectroscopic map, vibrational spectroscopy, and intermolecular interaction ［ J ］ . Chemical Reviews, 2020, 120(15): 7152 - 7218.
［2］Paschoal V H, Faria L F O, Ribeiro M C C. Vibrational spectroscopy of ionic liquids［J］. Chemical Reviews, 2017, 117(10): 7053 - 7112.
［3］Kasyanenko V M, Keiffer P, Rubtsov I V. Intramolecular vibrational coupling contribution to temperature dependence of vibrational mode frequencies［J］. The Journal of Chemical Physics, 2012, 136(14): 144503.
［4］Fini G, Mirone P. Evidence for shortrange orientation effects in dipolar aprotic liquids from vibrational spectroscopy. Part 2.carbonyl compounds［J］. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 1974, 70: 1776 - 1782.
［5］Torii H, Giorgini M G, Musso M. Merged and separateband behavior of the V stretching band in N, Ndimethylformamide isotopic liquid mixtures:DMF/DMF d 1, DMF/DMF d 6, and DMF/DMF 13CO［J］. The Journal of Physical Chemistry B, 2012, 116(1): 353-366.
［6］Xu W, Sun Y, Dong X, et al. Local order and vibrational coupling of the C〖FY=,1〗O stretching mode of γcaprolactone in liquid binary mixtures ［J］. Scientific Reports, 2017, 7: 12182.
［7］Upadhyay G, Devi T G, Singh R K, et al. Solvent dependent frequency shift and Raman noncoincidence effect of SO stretching mode of Dimethyl sulfoxide in liquid binary mixtures［J］. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 2013, 109: 239-246.
［8］Kecki Z, Sokolowska A, Yarwood J. The influence of molecular local order on the noncoincidence Raman spectra of methanol in liquid mixtures［J］. Journal of Molecular Liquids, 1999, 81(3): 213-223.
［9］Wu F Q, Wang H G, Zheng X M. Concentrationdependent frequency shifts of the CS stretching modes in ethylene trithiocarbonate studied by Raman spectroscopy［J］. Journal of Raman Spectroscopy, 2015, 46(6): 591-596.
［10］Logan D E. The noncoincidence effect in the Raman spectra of polar liquids［J］. Chemical Physics, 1986, 103(2/3): 215-225.

备注/Memo

备注/Memo:
收稿日期： 2022-01-14
网络出版日期：2022-05-09
基金项目： 国家自然科学基金项目（18062202）
作者简介： 俞柯吉(1996-)，女，浙江绍兴人，硕士研究生，主要从事表面增强拉曼方面的研究
通信作者： 薛佳丹，E-mail：jenniexue@126.com
更新日期/Last Update: 2022-09-06