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

Shukang Jiang; Xiangtao Kong; Chong Wang; Xiangyu Zang; Mingzhi Su; Huijun Zheng; Bingbing Zhang; Gang Li; Hua Xie; Xueming Yang; Zhiling Liu; Zhifeng Liu; Ling Jiang

doi:10.1021/acs.jpca.9b08630

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

J Phys Chem A. 2019 Nov 21;123(46):10109-10115. doi: 10.1021/acs.jpca.9b08630. Epub 2019 Nov 7.

Authors

Shukang Jiang^{1

2

3

4}, Xiangtao Kong², Chong Wang^{2

4}, Xiangyu Zang^{2

4}, Mingzhi Su^{2

4}, Huijun Zheng^{2

4}, Bingbing Zhang², Gang Li², Hua Xie², Xueming Yang^{1

2

3}, Zhiling Liu⁵, Zhifeng Liu^{6

7}, Ling Jiang²

Affiliations

¹ Shanghai Advanced Research Institute , Chinese Academy of Sciences , 99 Haike Road , Zhangjiang Hi-Tech Park, Pudong, Shanghai 201210 , China.
² State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics , Chinese Academy of Sciences , 457 Zhongshan Road , Dalian 116023 , China.
³ School of Physical Science and Technology , ShanghaiTech University , 393 Middle Huaxia Road , Pudong, Shanghai 201210 , China.
⁴ University of Chinese Academy of Sciences , 19A Yuquan Road , Beijing 100049 , China.
⁵ School of Chemical and Material Science, Key Laboratory of Magnetic Molecules & Magnetic Information Materials, Ministry of Education , Shanxi Normal University , No. 1, Gongyuan Street , Linfen 041004 , Shanxi , China.
⁶ Department of Chemistry and Centre for Scientific Modeling and Computation , Chinese University of Hong Kong , Shatin 999077 , Hong Kong , China.
⁷ CUHK Shenzhen Research Institute , No.10, 2nd Yuexing Road, Nanshan District , Shenzhen 518172 , China.

PMID: 31660735
DOI: 10.1021/acs.jpca.9b08630

Abstract

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···HO and O···HN hydrogen-bonded structures. AIMD simulations show that the methyl group in methanol internally rotates around the N···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.