The order of multiple excited state proton transfer in ternary complex of norharmane and acetic acids

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
Yan-Zhen MaYongqing Li

Abstract

Dolores Reyman et al. found the norharmane (9H-pyrido [3,4-b] indole) (NHM) and two acetic acid molecules can form the ternary complex (NHM-2A) in component solvent of dichloromethane and acetic acid via the hydrogen bond chain (J. Lumin. 2014, 148, 64). But the specific reaction details during this process were rarely reported. In this study, we will give an insight into the reasons which promote the occurrence of this reaction as well as its reaction order. The hydrogen bond enhancing behavior in first excited state (S1) is verified through the analysis of geometric configurations, infrared spectra, frontier molecular orbitals and potential energy curves. The absorption and fluorescence spectra we calculated are well coincident with the experimental results. Meanwhile, it is obvious that the hydrogen bond intensity is gradually enhanced from N1H2⋯O3, O4H5⋯O6 to O7H8⋯N9 by analyzing the reduced density gradient (RDG) isosurface. The hydrogen bond strengthening mechanism has been confirmed in which the hydrogen bond interaction acts as driving force for excited state proton transfer (ESPT) reaction. In order to provide a reliable description of the reaction energy profiles, we compare the barrier differences obtained by m062x a...Continue Reading

Citations

Jan 10, 2021·Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy·Yunfan YangYongqing Li

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