Effect of substituent and solvent on the structure and spectral properties of maleimide derivatives
學年 96
學期 2
出版（發表）日期 2008-06-01
作品名稱 Effect of substituent and solvent on the structure and spectral properties of maleimide derivatives
作品名稱（其他語言）
著者 王伯昌
單位 淡江大學化學學系
出版者
著錄名稱、卷期、頁數 Journal of Molecular Structure: THEOCHEM 860, pp.58-63
摘要 The maximum absorption wavelength View the MathML source, emission wavelength (λem) and the related oscillator strength (f) of the maleimides in the ground and first excited states were calculated by using the DFT, CIS and the time-dependent density functional theory (TD-DFT) methods, where the molecular structures were optimized by DFT/B3LYP/6-31G∗ calculation. Solvent effects on the maleimides were examined using the PCM simulation at DFT/B3LYP level with the 6-31G∗ basis set. For N -substituted maleimide, the substituent gives only a slight influence on the maleimide chromophore, while planar conformation of PhMLH leads to the improvement in π-delocalization from substituent to maleimide unit. For 3,4-substituted maleimide, the steric repulsion between substituent and maleimide chromophore influences the extent of π-delocalization and the molecular conformation. The calculated View the MathML source and λem of maleimides are in good agreement with the experimental data. In the gas phase, both absorption and emission peaks are red-shift as compared to the non-substituted maleimide. Under solvent environment, the more planar conformation of PhMLH shows a blue-shift in the calculated View the MathML source and λem as compared with other N-substituted maleimides. For 3,4-substituted maleimides, the effect of substitution produces the most significant spectral red-shift as compared to other maleimides.
關鍵字 PCM simulation;Density functional theory;BLA;Maleimide derivatives;Substituted effect
語言 en
ISSN 0166-1280 1872-7999
期刊性質 國外
收錄於
產學合作
通訊作者
審稿制度 否
國別 NLD
公開徵稿
出版型式 ,電子版,紙本
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