本文選題：M-X + CIS��； 參考：《光譜學(xué)與光譜分析》2017年05期

【摘要】：β-苯基羰基化合物的光化學(xué)特征歷來受到重視,是n,π*羰基三線態(tài)猝滅機理的典型代表。研究了氣相和甲醇中β-芐基苯乙酮的基態(tài)結(jié)構(gòu)和激發(fā)態(tài)結(jié)構(gòu),模擬了其吸收和發(fā)射光譜,并從分子軌道角度闡明了其發(fā)光機制。研究發(fā)現(xiàn):(1)在甲醇中,β-芐基苯乙酮的基態(tài)結(jié)構(gòu)與氣相結(jié)構(gòu)非常接近,只是在羰基官能團附近鍵長有差別;(2)在甲醇中,β-芐基苯乙酮的S1態(tài)無法維持平面構(gòu)型,且αC—C鍵顯著拉長;(3)在氣相中,β-芐基苯乙酮的吸收光譜很弱,而在甲醇中很強;(4)氣相中,β-芐基苯乙酮的熒光光譜的發(fā)光機制與甲醇中不同;(5)在氣相中,β-芐基苯乙酮熒光光譜的最大發(fā)射峰藍(lán)移到228.67nm處,發(fā)射強度(f=0.306 1)比吸收光譜大幅增加;(6)從分子軌道角度看,熒光光譜是吸收光譜的逆過程;(7)在氣相中,β-芐基苯乙酮的磷光光譜在252.58和246.04nm處有兩個較強的發(fā)射峰,而甲醇中只在258.88nm處有一個很強的發(fā)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.
【作者單位】： 泰山學(xué)院化學(xué)化工學(xué)院;
【基金】：國家自然科學(xué)基金項目(11174215,21502136) 山東省自然科學(xué)基金聯(lián)合專項(ZR2012BL03和ZR2012BL10)資助
【分類號】：O625.42

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本文編號：1938356