Infrared Spectroscopy of Hydrogen-Bonding Interactions in Neutral Dimethylamine-Methanol Complexes

被引：15

作者：

Jiang, Shukang ^{[1
,2
,3
,4
]}

Kong, Xiangtao ^{[2
]}

Wang, Chong ^{[2
,4
]}

Zang, Xiangyu ^{[2
,4
]}

Su, Mingzhi ^{[2
,4
]}

Zheng, Huijun ^{[2
,4
]}

Zhang, Bingbing ^{[2
]}

Li, Gang ^{[2
]}

Xie, Hua ^{[2
]}

Yang, Xueming ^{[1
,2
,3
]}

Liu, Zhiling ^{[5
]}

Liu, Zhifeng ^{[6
,7
,8
]}

Jiang, Ling ^{[2
]}

机构：

[1] Chinese Acad Sci, Shanghai Adv Res Inst, 99 Haike Rd,Zhangjiang Hitech Pk, Shanghai 201210, Peoples R China

[2] Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, 457 Zhongshan Rd, Dalian 116023, Peoples R China

[3] ShanghaiTech Univ, Sch Phys Sci & Technol, 393 Middle Huaxia Rd, Shanghai 201210, Peoples R China

[4] Univ Chinese Acad Sci, 19A Yuquan Rd, Beijing 100049, Peoples R China

[5] Shanxi Normal Univ, Sch Chem & Mat Sci, Key Lab Magnet Mol & Magnet Informat Mat, Minist Educ, 1 Gongyuan St, Linfen 041004, Shanxi, Peoples R China

[6] Chinese Univ Hong Kong, Dept Chem, Shatin, Hong Kong 999077, Peoples R China

[7] Chinese Univ Hong Kong, Ctr Sci Modeling & Computat, Shatin, Hong Kong 999077, Peoples R China

[8] CUHK Shenzhen Res Inst, 10,2nd Yuexing Rd, Shenzhen 518172, Guangdong, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2019年 / 123卷 / 46期

基金：

中国国家自然科学基金;

关键词：

VIBRATIONAL SPECTROSCOPY; PHOTOELECTRON-SPECTROSCOPY; FERMI RESONANCE; BONDED CLUSTERS; WATER; AFFINITIES; NETWORKS; AMINES;

D O I：

10.1021/acs.jpca.9b08630

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Infrared spectra of the neutral dimethylamine-methanol cluster, DMA-CH3OH, were measured in the spectral range of 2800-3900 cm(-1) using an infrared-vacuum ultraviolet (IR-VUV) scheme. Quantum chemical calculations and ab initio molecular dynamic (AIMD) simulations were carried out to understand the experimental spectral features. Experimental and theoretical results reveal the coexistence of N center dot center dot center dot HO and O center dot center dot center dot HN hydrogen-bonded structures. AIMD simulations show that the methyl group in methanol internally rotates around the N center dot center dot center dot O axis, addressing the dynamic effect of the fluctuation of hydrogen bonds on the vibrational features. The bonding analysis was performed to elucidate the nature of the intermolecular interaction between DMA and CH3OH. The present work provides the fundamental understanding of hydrogen-bonding networks in the amine-alcohol complexes.

引用

页码：10109 / 10115

页数：7

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