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Modulation of the 4-aminophthalimide spectral properties by hydrogen bonds in water
Yang, Dapeng1,2; Zhang, Yan1
关键词Dft And td-Dft Methods Absorption And Fluorescence Spectra Hydrogen Bonds Of Different Types And Numbers Modulation Of Spectral Properties
刊名SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
2014-10-15
DOI10.1016/j.saa.2014.04.086
131页:214-224
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Technology
类目[WOS]Spectroscopy
研究领域[WOS]Spectroscopy
关键词[WOS]DENSITY-FUNCTIONAL THEORY ; EXCITED-STATE ; ANISOTROPIC DIELECTRICS ; EMISSION-SPECTRA ; AQUEOUS-SOLUTION ; PROTIC SOLVENTS ; FLUORESCENCE ; SOLVATION ; DYNAMICS ; ENERGY
英文摘要TD-DFT and DFT calculations have been performed to examine the relationship between the spectral shifts of 4-aminophthalimide (4AP) and the formation of hydrogen bonds in water solution. The computations of the So state are at the IEFPCM-B3LYP/6-311++G(d, p) level and the S-1 state at the TD-IEFPCM-B3LYP/6-311++G(d, p) level. The eleven structures of the hydrogen-bonded 4AP clusters formed with different number water molecules in both S-0 and S-1 states were optimized. The absorption, fluorescence and infrared spectra were calculated. The results of the hydrogen bond energy and length reveals that the hydrogen bonds formed by the nitrogen atom of the amine group with water molecule (A type) are significantly weakened from states S-0 to S-1. In contrast, the hydrogen bonds formed by the oxygen atoms of the two carbonyl groups (B type) with water molecules and those formed by the two hydrogen atoms of the amine group (C type) with water molecules are remarkably strengthened. Comparing with the 4AP monomer spectra, the weakening for the hydrogen bond of A type could be responsible for the blueshifts of the electronic absorption spectra and the stretching vibrational spectra of the two N-H groups in 4AP from states S-0 to S-1. The significant redshifts of the electronic spectra and the S-0-S-1 downshifts of the stretching vibrational modes of the two N-H groups and the two carbonyl groups in 4AP could be attributed to the strengthening of hydrogen bonds for B and C types. (C) 2014 Elsevier B.V. All rights reserved.
语种英语
WOS记录号WOS:000338810400030
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/143200
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam Theoret & Computat, Dalian 116023, Peoples R China
2.North China Univ Water Resources & Elect Power, Phys Lab, Zhengzhou 450045, Peoples R China
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Yang, Dapeng,Zhang, Yan. Modulation of the 4-aminophthalimide spectral properties by hydrogen bonds in water[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2014,131:214-224.
APA Yang, Dapeng,&Zhang, Yan.(2014).Modulation of the 4-aminophthalimide spectral properties by hydrogen bonds in water.SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,131,214-224.
MLA Yang, Dapeng,et al."Modulation of the 4-aminophthalimide spectral properties by hydrogen bonds in water".SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY 131(2014):214-224.
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