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	褐煤分子片段结构电子吸收光谱的理论研究; Theoretical Study of Electronic Spectra of Lignite Structural Units
	胡薛 ; 孙铭骏 ; 张向飞 ; 曹泽星
	2015-11-10
关键词	褐煤 分子片段结构 吸收光谱 含时密度泛函理论 Lignite Structural unit Absorption spectra Time-dependent density functional theory
英文摘要	应用不同密度泛函计算了几种代表性化合物和褐煤分子片段结构的电子吸收光谱性质,考察了结构修饰与杂环原子对电子光谱性质的影响.计算结果表明,杂化泛函b3lyP和HSEH1PbE较适合这类体系电子吸收光谱的计算,预测的吸收光谱主要出现在近紫外区,随着共轭环的增加,λMAX吸收移向可见光区.当共轭支链基团通过C≡C键和分子片段模型连接时,在可见光区(460~480 nM)有非常强的吸收.杂环原子的存在及其在五元环中的位置对电子吸收光谱有显著影响,处在相对对称的位置时,前线轨道的共轭程度较高,导致λMAX吸收出现较显著的红移,预测的这些分子片段光谱性质有助于理解褐煤的光响应性质.; Electronic spectra of the lignite structural units and the effects of structural modification were explored by extensive density functional calculations.Based on calibration calculations on six representative compounds by different functionals,the feasibility of both B3 LYP and HSEH1 PBE for this kind of systems was validated.Predicted absorption spectra indicate that the main bands appear in near Ultraviolet-Visible region,while for the lignite structural unit with the extended conjugated components the λmaxabsorption occurs in visible region.Note that there are quite strong absorptions in the visible region of 460—480 nm as the side conjugated chain is linked to the structural unit through C C.The types of hetero-atoms and their positions show remarkable effects on the electronic absorption features,and the frontier orbitals in the structural units with a symmetric hetero-atom are well delocalized,especially for LUMO,resulting in notable red-shifted absorption ofλmax.The predicted spectroscopic properties of the lignite structural units provide a basis to understand their features of light response.; 科技部研究发展计划项目(批准号:2012CB214900); 国家自然科学基金(批准号:21133007)资助~~
语种	zh_CN
内容类型	期刊论文
源URL	[http://dspace.xmu.edu.cn/handle/2288/107158]
专题	化学化工－已发表论文
推荐引用方式 GB/T 7714	胡薛,孙铭骏,张向飞,等. 褐煤分子片段结构电子吸收光谱的理论研究, Theoretical Study of Electronic Spectra of Lignite Structural Units[J],2015.
APA	胡薛,孙铭骏,张向飞,&曹泽星.(2015).褐煤分子片段结构电子吸收光谱的理论研究..
MLA	胡薛,et al."褐煤分子片段结构电子吸收光谱的理论研究".(2015).

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