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采用密度泛函理论(DFT)方法, 在B3LYP/6-31G* 水平上对乙烯基噻吩共轭螺噁嗪化合物 SO-SO3 的几何构型、电子结构、前线分子轨道等进行了理论研究, 计算结果表明: SO-SO3的开环过程会使得开环体的左右两个部分键长均等化, 导致共轭体系变大, 能隙明显减小; 乙烯基噻吩基团共轭接入螺噁嗪母体后, 导致体系的共轭作用变大, 在激发态下电子流动增强, 形成由乙烯基噻吩向萘并噁嗪的有效电荷转移与能量转移; 结合前线分子轨道成分分析乙烯基噻吩单元在最高占据分子轨道(HOMO)和最低未占据分子轨道(LUMO)中的轨道贡献率明显增加. 含时密度泛函理论(TD-DFT)计算的电子吸收光谱结果显示: 当接入的乙烯基噻吩单元达到2-3个时, 影响SO2和SO3开环的最低能量激发态变为第一激发单重态S1, 并且均源自电子从HOMO至LUMO的跃迁且为π-π*跃迁; 其最大吸收波长λmax 达到466-540 nm, 且红移十分明显, 其对应开环体O-SO2与O-SO3的λmax 达到605和647 nm. 相似文献
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The basic optical properties of the newly synthesized pyrromethene-BF2 derivative (Compound 1) were investigated systematically by its ultraviolet to visible (UV-visible) absorption, fluorescence and triplet-triplet absorption. Its lasing characteristics were measured on a dye laser system pumped by a continuous wave Ar ion laser. The results suggest that, compared with the typical pyrromethene-BF2 dye such as P-546, Compound 1 possesses stronger fluorescence and lower triplet-triplet absorption over its fluorescence spectral region. Excellent laser properties were also observed for Compound 1. It outperforms the commercially available benchmark laser dye rhodamine 6G in laser wavelength tuning range, which proves that Compound 1 is probably a potential candidate to be developed as the all-solid-state laser material. 相似文献
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The nonlinear optical properties of a new organic material, N-vinylcarbazole tricarbonyl chromium, are reported. The large two-photon absorption (TPA) coefficient and nonlinear refraction index are measured by an open-aperture Z-scan technique and closed-aperture Z-scan technique, respectively. The sample solution shows excellent optical limiting response. 相似文献
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1988年Pavlopoulos等人发现1,3,5,7-四甲基吡咯亚甲基BF2化合物是一个性能优良的激光染料[1].它的荧光量子效率高,激光效率比香豆素540A高10%,并具有低的三重态吸收和高的光化学稳定性.因此,在染料激光、生物荧光探针、光动力疗法等方面都有潜在的应用背景[2~4]. 相似文献