Infrared Spectroscopy of Hydrogen-Bonding Interactions in Neutral Dimethylamine-Methanol Complexes.
Shukang JiangXiangtao KongChong WangXiangyu ZangMingzhi SuHuijun ZhengBingbing ZhangGang LiHua XieXueming YangZhiling LiuZhi-Feng LiuLing JiangPublished in: The journal of physical chemistry. A (2019)
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.
Keyphrases
- molecular dynamics
- density functional theory
- monte carlo
- carbon dioxide
- optical coherence tomography
- energy transfer
- room temperature
- molecular dynamics simulations
- visible light
- dual energy
- high resolution
- genome wide
- single cell
- computed tomography
- pi k akt
- alcohol consumption
- single molecule
- gene expression
- cell proliferation