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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ground-State,Excited-Singlet-State,and Excited-Triplet-State Energy Levels and Photophysics of the Three Rotational Isomers of Isophthalaldehyde Vapor
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Ground-State,Excited-Singlet-State,and Excited-Triplet-State Energy Levels and Photophysics of the Three Rotational Isomers of Isophthalaldehyde Vapor

机译：间苯二甲醛蒸气的三种旋转异构体的基态，激发单态和激发三重态能级和光物理

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摘要

Emission,excitation,and absorption spectra of isophthalaldehyde(benzene-1,3-dicarboxaldehyde)vapor have been measured at different temperatures,along with the UV-vis and IR absorption spectra in solution.Analyses of the temperature dependence of the phosphorescence and excitation spectra of isophthalaldehyde vapor revealed the energetic relationships among the three rotational isomers in the T1(n,pi*),S1(n,pi*),and ground states.This appears to be the first example of the system where the So,T1,and S1 energy levels are determined for the three rotational isomers.The phosphorescence,fluorescence,and excitation origins of the three rotamers were assigned on the basis of the results of the density functional theory(DFT)and semiempirical SCF-MO calculations and infrared data as well as on the basis of the temperature dependence of the emission and excitation spectra.
机译：测量了在不同温度下间苯二甲醛（苯-1,3-二苯甲醛）蒸气的发射，激发和吸收光谱，以及溶液中的紫外可见光谱和红外吸收光谱。分析了磷光和激发光谱的温度依赖性间苯二甲醛蒸气的化学反应揭示了T1（n，pi *），S1（n，pi *）和基态这三种旋转异构体之间的能量关系。这似乎是So，T1，确定了三种旋转异构体的S1和S1能级。根据密度泛函理论（DFT）的结果，半经验SCF-MO计算和红外数据，确定了三种旋转异构体的磷光，荧光和激发原点。以及基于发射光谱和激发光谱的温度依赖性。

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