• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Vibrational and Electronic Absorption Spectroscopy of 2,3-Benzofluorene and Its Cation
【24h】

Vibrational and Electronic Absorption Spectroscopy of 2,3-Benzofluorene and Its Cation

机译：2,3-苯芴及其阳离子的振动和电子吸收光谱

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

Benzofluorene (C_(17)H_(12)) has been studied in argon matrices via Fourier transform infrared and UV-visible absorption spectroscopy. The analysis of the infrared absorption spectra of neutral and cationic 2,3-benzofluorene was supported by density functional theory (DFT) B3LYP/6-311+G** calculations of the harmonic-mode frequencies. Extensive time-dependent DFT calculations of the electronic vertical excitation energies with BLYP/6-31++G** and B3LYP/6-31++G** functionals/basis sets and the Casida-Salahub asymptotic correction were performed to assign the observed electronic absorption bands of the neutral species. Although the observed low-energy absorption bands are predicted well by theory, the higher-energy bands (S_n ← S_0 transitions, n ≥ 4) have been assigned only tentatively. However, the observed electronic absorption bands for the parent, singly dehydrogenated cationic and neutral species are in accord with TDDFT (BLYP/6-31G**) results. The possibility that the 2,3-benzofluorene cation contributes to the unidentified infrared (UIR) bands observed from interstellar space is discussed briefly.
机译：苯并芴（C_（17）H_（12））已通过傅立叶变换红外和紫外-可见吸收光谱法在氩气基质中进行了研究。谐波模式频率的密度泛函理论（DFT）B3LYP / 6-311 + G **计算支持中性和阳离子2,3-苯并芴的红外吸收光谱分析。使用BLYP / 6-31 ++ G **和B3LYP / 6-31 ++ G **功能/基本集以及Casida-Salahub渐近校正对电子垂直激发能进行了时间依赖性的DFT计算，从而确定了观察到中性物质的电子吸收带。尽管从理论上可以很好地预测观察到的低能吸收带，但暂仅分配了高能带（S_n←S_0跃迁，n≥4）。但是，对于母体，单个脱氢的阳离子和中性物质，观察到的电子吸收带与TDDFT（BLYP / 6-31G **）结果一致。简要讨论了2,3-苯并芴阳离子有助于从星际空间观测到的未识别的红外（UIR）波段的可能性。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号