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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Fluorescence of Antiaromatic Systems: An Experimental and Theoretical Study of 1, 3, 5-Tri-tert-butylpentalene
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Fluorescence of Antiaromatic Systems: An Experimental and Theoretical Study of 1, 3, 5-Tri-tert-butylpentalene

机译：抗芳香体系的荧光：1，3，5-三叔丁基戊烯的实验和理论研究

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摘要

The fluorescence spectrum of 1, 3, 5-tri-tert-butylpentalene (TTBP), the stable derivative of antiaromatic pentalene, has been measured in solution at room and low temperature in condensed phase. A good correspondence between the first allowed absorption band and the fluorescence spectrum is observed. The fluorescence quantum yield of TTBP 2 * 10~(-4) M in cyclohexane is estimated to be ≈2 * 10~(-3) (λ_(ex) = 313 nm) at room temperature. At low temperature and exciting at 355 nm, the fluorescence spectrum of TTBP shows appreciable vibronic structure. The fluorescence data have been related to the electronic structure of the parent molecule. MCSCF/CAS calculations for the ground and lowest excited states of pentalene, u to S_4, have been performed in D_(2h) symmetry with 3-21G and 6-31G basis sets including polarization and diffuse orbitals. As a result of the strong interaction between the pairs of states S_0/S_1 and S_2/S-3, the lowest component of each pair distorts from D_(2h) to lower symmetry, giving rise to new equilibrium geometries. According to ab initio calculations, the observed fluorescence is assigned to upper state, S_3 → S_0, emission.
机译：已在室温和低温下于浓缩相溶液中测量了1、3、5-三叔丁基戊烯（TTBP）（抗芳香族戊烯的稳定衍生物）的荧光光谱。观察到第一允许吸收带和荧光光谱之间的良好对应关系。在室温下，TTBP 2 * 10〜（-4）M在环己烷中的荧光量子产率估计为≈2* 10〜（-3）（λ_（ex）= 313 nm）。在低温和355 nm激发下，TTBP的荧光光谱显示出明显的振动结构。荧光数据已经与母体分子的电子结构有关。对戊烯（u至S_4）的基态和最低激发态的MCSCF / CAS计算已通过D_（2h）对称性进行，并具有3-21G和6-31G基组，包括极化和漫射轨道。由于状态对S_0 / S_1和状态S_2 / S-3之间的相互作用很强，每对状态的最低部分从D_（2h）变形为对称性较低，从而产生了新的平衡几何。根据从头算起，将观察到的荧光分配为较高状态，即S_3→S_0发射。

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