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题名: Effects of hydrogen bond on 2-aminopyridine and its derivatives complexes in methanol solvent
作者: Zhao, Jinfeng1, 2;  Song, Peng1;  Cui, Yanling1;  Liu, Xuemei1;  Sun, Shaowu1;  Hou, Siyao1;  Ma, Fengcai1
关键词: Frontier molecular orbitals ;  Electronically excited state ;  Infrared spectra ;  Fluorescence spectrum ;  Intermolecular hydrogen bond
刊名: SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
发表日期: 2014-10-15
DOI: 10.1016/j.saa.2014.04.116
卷: 131, 页:282-287
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: In the present work, the time-dependent density functional theory (TD-DFT) method was adopted to investigate the excited state hydrogen-bond dynamics of 2-aminopyridine monomer (2AP) and its derivatives in hydrogen donating methanol solvent. The calculated steady-state absorption and fluorescence spectra agree well with the experimental results. Theoretical results state that the bond lengths of both O-H and N-H bands are lengthened, while the intermolecular hydrogen bond lengths are shortened in the excited state. Further, the intermolecular hydrogen bonds are proved to be strengthened according to the calculated binding energy. As a reasonable explanation, the hydrogen bonds binding energy increases with multiple hydrogen-bonding interactions in the electronically excited state. In addition, the hydrogen bonding dynamics in the excited state were visualized by the spectral shifts of vibrational modes. The calculated infrared spectra of both O-H and N-H stretching vibrational regions revealed that the O-H and N-H stretching bands red-shift. (C) 2014 Elsevier B.V. All rights reserved.
关键词[WOS]: EXCITED-STATE DYNAMICS ;  VIBRATIONAL SPECTROSCOPY ;  DEPLETION SPECTROSCOPY ;  ANTHRANILIC ACID ;  COUMARIN 102 ;  CLUSTERS ;  PHOTOCHEMISTRY ;  PHASE ;  WATER ;  JET
语种: 英语
WOS记录号: WOS:000338810400038
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/145908
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.Liaoning Univ, Dept Chem & Phys, Shenyang 110036, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Zhao, Jinfeng,Song, Peng,Cui, Yanling,et al. Effects of hydrogen bond on 2-aminopyridine and its derivatives complexes in methanol solvent[J]. SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,2014,131:282-287.
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