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题名: Modulation of the 4-aminophthalimide spectral properties by hydrogen bonds in water
作者: 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
发表日期: 2014-10-15
DOI: 10.1016/j.saa.2014.04.086
卷: 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
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.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  EXCITED-STATE ;  ANISOTROPIC DIELECTRICS ;  EMISSION-SPECTRA ;  AQUEOUS-SOLUTION ;  PROTIC SOLVENTS ;  FLUORESCENCE ;  SOLVATION ;  DYNAMICS ;  ENERGY
语种: 英语
WOS记录号: WOS:000338810400030
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/143200
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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