Revelation of intermolecular interactions of tryptamine-water dimer from neutral to cation
作者单位：The State Key Laboratory of Physical Chemistry of Solid SurfacesFujian Provincial Key Laboratory of Theoretical and Computatio nal Chemistryand College of Chemistry and Chemical EngineeringXiamen University
会议名称：《第十三届全国量子化学会议》
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] 0703[理学-化学]
关 键 词：hydrogen bond energy decomposition analysis intramolecular interaction
摘 要：In this poster, we explore the physical origin of the triple H-bonds in tryptamine HO dimer using a series of qualitative and quantitive analysis schemes. The results of generalized Kohn-Sham energy decomposition analysis(GKS-EDA) show that upon ionization, three intermolecular H-bonds in the tryptamine-water conformer(A-HO) are retained. Furthermore, the variation of each H-bond arising from ionization is revealed. By intra-EDA, which is an extension of GKS-EDA for intramolecular interaction, the relative stability of the single H-bond conformer(H+-HO) compared to the triple H-bond conformer(A+-HO)is discussed.