Configuration Interconversion and Flipping of Hydrogen Bond in the Neutral Methylamine Dimer Revealed by Infrared Spectroscopy
作者单位：State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical PhysicsChinese Academy of Sciences
会议名称：《第十五届全国化学动力学会议》
会议日期：2017年
学科分类：081704[工学-应用化学] 07[理学] 070304[理学-物理化学(含∶化学物理)] 08[工学] 0817[工学-化学工程与技术] 070302[理学-分析化学] 0703[理学-化学]
关 键 词：IR-VUV Spectroscopic clusters IRPD Methylamine Quantum chemical calculations
摘 要：Solvation clusters, produced and probed in the gas phase, are often taken as microscopic models for solutions. However, neutral solvation clusters are much more challenging to measure, due to difficulties in both size selection and signal detection [1-5]. Recently, infrared-vacuum ultraviolet(IR-VUV) spectroscopy of neutral clusters has aroused great interest [6-9]. Well-resolved IR spectrum of neutral methylamine dimer,(CHNH), was measured in the C-H and N-H stretching region using the Dalian IR-VUV apparatus. Quantum chemical calculations and molecular dynamics simulations were performed to identify the structures and to assign the observed spectral features. Experimental and theoretical results reveal the dynamic nature of(CHNH) with the involvement of fast configuration interconversion and extensive flipping of hydrogen bond. The present work demonstrates a fundamental model to understand the microscopic details in the solvent-solvent interaction and the vibrational couplings among the biologically ubiquitous CH and NH groups [10].