Theoretical study of hydrogen bonding excited states of fluorenone with formaldehyde

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• 作者：Juan Yang ; An Yong Li ; ^{aylifnsy@swu.edu.cn} ; ^{ayli001@swu.edu.cn}
• 关键词：Time-dependent density functional method (TD DFT) ; Excited states ; Vibrational spectra ; Electronic spectra ; Blue shifted hydrogen bonds
• 刊名：Computational and Theoretical Chemistry
• 出版年：2017
• 出版时间：1 February 2017
• 年：2017
• 卷：1101
• 期：Complete
• 页码：62-67
• 全文大小：895 K
• 卷排序：1101

文摘

The intermolecular hydrogen bonds are strengthened in the excited state S1 and T1 compared to the ground state. As the complex is excited to the S1 and T1, the FN CO has been electronically excited, while the CH2O remains in the ground state. The FN CO frequency is largely red shifted. The asymmetry CH2 vibration of CH2O is a large blue shift.