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

作者：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 · 发表于：The Journal of Physical Chemistry A · 年份：2019 · DOI：10.1021/acs.jpca.9b08630 · 被引用次数：16 · 研究领域：Molecular Spectroscopy and Structure、Advanced Chemical Physics Studies、Spectroscopy and Laser Applications

Infrared spectra of the neutral dimethylamine–methanol cluster, DMA–CH 3 OH, 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 CH 3 OH. The present work provides the fundamental understanding of hydrogen-bonding networks in the amine–alcohol complexes.