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首页> 外文会议>Low-Lying Electronic States and Potential Energy Surfaces Symposium at the 221st National Meeting of the American Chemical Society (ACS), Mar 30-Apr 4, 2001, San Diego, California >Spectroscopic Determination of Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Indan and Related Molecules in Their S_0 and S_1 (Π, Π~*) States
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Spectroscopic Determination of Potential Energy Surfaces for the Out-of-Plane Ring Vibrations of Indan and Related Molecules in Their S_0 and S_1 (Π, Π~*) States

机译：光谱法测定Indan和相关分子在S_0和S_1（Π，Π〜*）状态下平面外环振动的势能面

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摘要

The laser induced fluorescence excitation spectra of jet-cooled indan and related moelcules along with their ultraviolet absorption spectra have been used to study their S_1(π,π~*) excited states. Far-infrared, Raman, and dispersed fluorescence were utilized to obtain the vibrational data for the S ground states. This allowed the potential energy surfaces (PESs) of these molecules to be determined in terms of the ring-puckering and ring-flapping coordinates for both states. These PESs provide barriers to planarity and conformational structures for these bicyclic molecules. Phthalan has a barrier of 35 cm~(-1) in S_0 but no barrier for S_1. Coumaran has an S_0 barrier of 279 cm~(-1), while 1,3-benzodioxole has barriers of 171 and 264 cm~(-1) for S_0 and S_11; respectively, due to the anomeric effect. The barriers for indan are 1077 cm~(-1) for S_0 and 698 cm~(-1) for S_0. Ab initio calculations in general provide good barrier values for the ground state.
机译：利用射流冷却的茚满和相关分子的激光激发荧光激发光谱及其紫外吸收光谱研究了其S_1（π，π〜*）激发态。利用远红外，拉曼光谱和分散的荧光来获得S基态的振动数据。这允许根据两种状态的环起皱和环扑动坐标来确定这些分子的势能面（PES）。这些PES为这些双环分子的平面度和构象结构提供了障碍。 Phthalan在S_0中具有35 cm〜（-1）的势垒，但对S_1没有势垒。 Coumaran的S_0势垒为279 cm〜（-1），而1,3-苯并二恶唑的S_0和S_11势垒为171和264 cm〜（-1）。分别由于异头作用。 S_0的indan屏障为1077 cm〜（-1），S_0的屏障为698 cm〜（-1）。从头算起通常可以为基态提供良好的势垒值。

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