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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Excited state ab initio and franck-condon simulation of S _1 → S _0 fluorescence excitation spectra of p -, m -, and o -difluorobenzenes
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Excited state ab initio and franck-condon simulation of S _1 → S _0 fluorescence excitation spectra of p -, m -, and o -difluorobenzenes

机译：对-，间-和邻-二氟苯的S _1→S _0荧光激发光谱的激发态从头算和弗兰克-康登模拟

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Although difluorobenzenes (DFBs) are well-known organic molecules to understand the electronic structure and spectroscopy of benzene and its derivatives, few theoretical investigations have been performed to simulate their fine spectra and assign their vibrational bands. In this work, the fluorescence excitation (FEX) spectra of the first excited singlet states for three DFBs molecules (para-, meta- and ortho-difluorobenzene) were simulated by the Franck-Condon calculations with the displaced harmonic oscillator approximation plus the distorted correction. The calculated results indicated that the spectral profiles of three DFBs are primarily described by the Franck-Condon progression of their totally symmetric vibrational modes. Specifically, it is found that modes v_3 and v_5 of para-DFB, v_8 and v_9 of meta-DFB, and ortho-DFB play the most important roles in the fluorescence spectra. By taking into account the contributions of the distorted effect, we could assign most of the dominant overtones from the nontotally symmetric vibrational modes, and the results agree well with the experimental assignments. Some inferred and unassigned vibrational transitions in experiment were confirmed according to the present calculated results. In addition, in the simulated fluorescence spectra, we tentatively assigned several combination bands with relative moderate intensity and weak vibrational lines which appeared in the experimental observations but the corresponding assignments were not given. The present work reproduced satisfactorily the experimental FEX spectra of p-, m-, and o-DFBs derivatives and provided a useful method to simulate the FEX spectra of dihalogenated benzene molecules.
机译：尽管二氟苯（DFBs）是了解苯及其衍生物的电子结构和光谱学的著名有机分子，但很少进行理论研究来模拟它们的精细光谱并指定其振动带。在这项工作中，通过Franck-Condon计算，位移谐波振荡器近似和失真校正，模拟了三个DFB分子（对，间和间二氟和邻二氟苯）的第一激发单重态的荧光激发（FEX）光谱。 。计算结果表明，三个DFB的光谱曲线主要由其完全对称的振动模态的Franck-Condon级数描述。具体而言，发现对-DFB的模式v_3和v_5，间-DFB的v_8和v_9以及邻-DFB在荧光光谱中起最重要的作用。通过考虑失真效应的影响，我们可以从非完全对称的振动模态中分配大多数主导的泛音，并且结果与实验分配非常吻合。根据目前的计算结果，证实了实验中一些推断的和未指定的振动跃迁。另外，在模拟的荧光光谱中，我们暂时指定了强度相对中等，振动线较弱的几个组合带，这些组合带出现在实验观察中，但未给出相应的分配。本工作令人满意地再现了对-，间-和邻-DFBs衍生物的实验FEX光谱，并提供了一种有用的方法来模拟二卤代苯分子的FEX光谱。

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