Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect

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	Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect
	Sun, Chao ; Liu, Jie ; Liang, Wan-zhen ; Zhao, Yi ; Liu J(刘婕) ; Liang WZ(梁万珍) ; Zhao Y(赵仪)
刊名	http://dx.doi.org/10.1063/1674-0068/26/06/617-626
	2013
关键词	DENSITY-FUNCTIONAL THEORY INTRAMOLECULAR CHARGE-TRANSFER TAMM-DANCOFF APPROXIMATION EXCITED-STATE PROPERTIES INFRARED-SPECTRA DYNAMICS MODEL ENERGIES 4-DIMETHYLAMINOBENZONITRILE FLUORESCENCE
英文摘要	National Natural Science Foundation of China [21073168, 21290193]; National Basic Research Program of China [2011CB808501]; This work presents a theoretical insight into the variation of the site-specific intermolecular hydrogen-bonding (HB), formed between C=O group of fluorenone (FN) and O-H groups of methanol (MeOL) molecules, induced by both the electronic excitation and the bulk solvent effect. Through the calculation of molecular ground- and excited-state properties, we not only demonstrate the characters of HB strengthening induced by electronic excitation and the bulk solvent effect but also reveal the underlying physical mechanism which leads to the HB variation. The strengthening of the intermolecular HB in electronically excited states and in liquid solution is characterized by the reduced HB bond-lengths and the red-shift IR spectra accompanied by the increasing intensities of IR absorption corresponding to the characteristic vibrational modes of the O-H and C=O stretching. The HB strengthening in the excited electronic states and in solution mainly arises from the charge redistribution of the FN molecule induced by the electronic excitation and bulk solvent instead of the intermolecular charge transfer. The charge redistribution of the solute molecule increases the partial dipole moment of FN molecule and the FN-MeOL intermolecular interaction, which subsequently leads to the HB strengthening. With the bulk solvent effect getting involved, the theoretical IR spectra of HBed FN-MeOL complexes agree much better with the experiments than those of gas-phase FN-MeOL dimer. All the calculations are carried out based on our developed analytical approaches for the first and second energy derivatives of excited electronic state within the time-dependent density functional theory.
语种	英语
出版者	CHINESE PHYSICAL SOC
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/88703]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	Sun, Chao,Liu, Jie,Liang, Wan-zhen,et al. Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect[J]. http://dx.doi.org/10.1063/1674-0068/26/06/617-626,2013.
APA	Sun, Chao.,Liu, Jie.,Liang, Wan-zhen.,Zhao, Yi.,刘婕.,...&赵仪.(2013).Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect.http://dx.doi.org/10.1063/1674-0068/26/06/617-626.
MLA	Sun, Chao,et al."Theoretical Insights into Intermolecular Hydrogen-Bonding Strengthening in Fluorenone-Methanol Complexes Induced by Electronic Excitation and Bulk Solvent Effect".http://dx.doi.org/10.1063/1674-0068/26/06/617-626 (2013).