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首页> 美国卫生研究院文献>The Journal of Chemical Physics >Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(ππ*) electronic state
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Fluorescence excitation and ultraviolet absorption spectra and theoretical calculations for benzocyclobutane: Vibrations and structure of its excited S1(ππ*) electronic state

机译：苯并环丁烷的荧光激发和紫外吸收光谱及理论计算：其激发的S1（ππ*）电子态的振动和结构

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The fluorescence excitation spectra of jet-cooled benzocyclobutane have been recorded and together with its ultraviolet absorption spectra have been used to assign the vibrational frequencies for this molecule in its S1(π,π*) electronic excited state. Theoretical calculations at the CASSCF(6,6)/aug-cc-pVTZ level of theory were carried out to compute the structure of the molecule in its excited state. The calculated structure was compared to that of the molecule in its electronic ground state as well as to the structures of related molecules in their S0 and S1(π,π*) electronic states. In each case the decreased π bonding in the electronic excited states results in longer carbon-carbon bonds in the benzene ring. The skeletal vibrational frequencies in the electronic excited state were readily assigned and these were compared to the ground state and to the frequencies of five similar molecules. The vibrational levels in both S0 and S1(π,π*) states were remarkably harmonic in contrast to the other bicyclic molecules. The decreases in the frequencies of the out-of-plane skeletal modes reflect the increased floppiness of these bicyclic molecules in their S1(π,π*) excited state.
机译：记录了喷射冷却的苯并环丁烷的荧光激发光谱，并与它的紫外线吸收光谱一起用于为该分子在S1（π，π * ）电子激发态下的振动频率。进行了CASSCF（6,6）/ aug-cc-pVTZ理论水平的理论计算，以计算处于激发态的分子结构。将计算的结构与处于电子基态的分子的结构以及与处于S0和S1（π，π * ）电子状态的相关分子的结构进行比较。在每种情况下，电子激发态中π键的减少都会导致苯环中更长的碳-碳键。容易确定电子激发态的骨架振动频率，并将其与基态和五个相似分子的频率进行比较。与其他双环分子相反，S0和S1（π，π * ）态的振动能级均表现为谐波。平面外骨架模式频率的降低反映了这些双环分子在S1（π，π * ）激发态下的蓬松度增加。

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