β-苄基苯乙酮吸收与发射光谱的密度泛函研究

发布时间：2018-05-26 18:15

本文选题：M-X + CIS　；参考：《光谱学与光谱分析》2017年05期

【摘要】：β-苯基羰基化合物的光化学特征历来受到重视,是n,π*羰基三线态猝灭机理的典型代表。研究了气相和甲醇中β-苄基苯乙酮的基态结构和激发态结构,模拟了其吸收和发射光谱,并从分子轨道角度阐明了其发光机制。研究发现:(1)在甲醇中,β-苄基苯乙酮的基态结构与气相结构非常接近,只是在羰基官能团附近键长有差别;(2)在甲醇中,β-苄基苯乙酮的S1态无法维持平面构型,且αC—C键显著拉长;(3)在气相中,β-苄基苯乙酮的吸收光谱很弱,而在甲醇中很强;(4)气相中,β-苄基苯乙酮的荧光光谱的发光机制与甲醇中不同;(5)在气相中,β-苄基苯乙酮荧光光谱的最大发射峰蓝移到228.67nm处,发射强度(f=0.306 1)比吸收光谱大幅增加;(6)从分子轨道角度看,荧光光谱是吸收光谱的逆过程;(7)在气相中,β-苄基苯乙酮的磷光光谱在252.58和246.04nm处有两个较强的发射峰,而甲醇中只在258.88nm处有一个很强的发射峰。
[Abstract]:The photochemical characteristics of 尾 -phenyl carbonyl compounds have always been paid attention to and are typical representatives of the quenching mechanism of n, 蟺 * carbonyl triplet states. The ground state structure and excited state structure of 尾-benzyl acetophenone in gas phase and methanol were studied, the absorption and emission spectra were simulated, and the luminescence mechanism of 尾-benzyl acetophenone was elucidated from the viewpoint of molecular orbital. It is found that in methanol, the ground state structure of 尾 -benzyl acetophenone is very close to that of the gaseous phase, but the bond length near the carbonyl functional group is different.) in methanol, the S1 state of 尾 -benzyl acetophenone cannot maintain a planar configuration. The absorption spectra of 尾 -benzyl acetophenone were very weak in gas phase. The luminescence mechanism of the fluorescence spectrum of 尾 -benzyl acetophenone is different from that of methanol in the gas phase. In the gas phase, the maximum emission peak of the fluorescence spectrum of 尾 -benzyl acetophenone moves blue to the 228.67nm. From the molecular orbital point of view, the fluorescence spectrum is the inverse process of absorption spectrum. In the gas phase, the phosphorescence spectrum of 尾 -benzyl acetophenone has two strong emission peaks at 252.58 and 246.04nm. In methanol, there is only one strong emission peak at 258.88nm.
【作者单位】：泰山学院化学化工学院;
【基金】：国家自然科学基金项目(11174215,21502136) 山东省自然科学基金联合专项(ZR2012BL03和ZR2012BL10)资助
【分类号】：O625.42

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