The Ã1A′-X̃1A′ single vibronic level fluorescence and Raman spectra of styrene-β-D2 vapor and their use in determining the C(1)-C(α) torsional potential function in the X̃ state
The Ã1A′-X̃1A′ single vibronic level fluorescence and Raman spectra of styrene-β-D2 vapor and their use in determining the C(1)-C(α) torsional potential function in the X̃ state
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DOI：
10.1016/0022-2852(82)90019-4
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发表时间：
1982-08
影响因子：
1.4
通讯作者：
J. Hollas;H. Musa;T. Ridley;P. Turner;K. H. Weisenberger;V. Fawcett
中科院分区：
文献类型：
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作者：
J. Hollas;H. Musa;T. Ridley;P. Turner;K. H. Weisenberger;V. Fawcett
对苯乙烯-β- d2 （styd2）的SVL荧光光谱进行了赋值，并在吸收光谱中进行了许多新的赋值。反过来，这些可以测定基电子态中C (1)-C （α）扭转振动ν″42的前四个能级。利用有关分子几何结构的新信息，特别是> C (1) C (α) C （β）约为130°的信息，结合电子吸收光谱和拉曼光谱的扭转振动能级，我们确定了苯乙烯（STY）和STYD 2的ν 42″扭转势函数V (φ): STY V (φ)/cm - 1=[1070(1−cos 2φ) - 275(1−cos 4φ)+ 7(1−cos 6φ)] 2；STYD 2 V(φ)/厘米−1 =[1070(1−cosφ2)−270(1−cosφ4日)+ 4.5(1−cosφ6)]2。当一个量子ν″29（一个取代基面内弯曲振动）被激发时，这个势函数发生了明显的变化。有很强的Duschinsky效应影响ν 42和ν 41，这是一个取代基的面外弯曲振动，并且在SVL光谱中的强度测量使我们能够得到对应于从X→a→态的法坐标变化的Duschinsky系数。
SVL fluorescence spectra of styrene-β-D 2 (STYD 2) are assigned and enable many new assignments to be made in the absorption spectrum. In turn these allow the determination of the first four levels of the C (1)-C (α) torsional vibration ν ″42 in the ground electronic state. Using new information regarding the geometry of the molecule, in particular that> C (1) C (α) C (β) is about 130°, together with torsional vibrational levels from the electronic absorption spectrum and the Raman spectrum, has enabled us to determine the ν 42 ″torsional potential function V (φ) for styrene (STY) and STYD 2: STY V (φ)/cm− 1=[1070 (1− cos 2φ)− 275 (1− cos 4φ)+ 7 (1− cos 6φ)] 2; STYD 2 V (φ)/cm− 1=[1070 (1− cos 2φ)− 270 (1− cos 4φ)+ 4.5 (1− cos 6φ)] 2. This potential function changes appreciably when one quantum of ν ″29, a substituent in-plane bending vibration, is excited. There is a very strong Duschinsky effect affecting ν 42 and ν 41, a substituent out-of-plane bending vibration, and intensity measurements in the SVL spectra have enabled us to obtain Duschinsky coefficients corresponding to the changes of normal coordinates from the X ̃ to the A ̃ state.