|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.
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乙酸甲酯的二聚体结构()
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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 KejiLIU MaozhuXUE 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:

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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