A Theoretical Study on Electronically Excited States of the Hydrogen-Bonded Clusters for Fluorenone and Fluorenone Derivatives in Methanol Solvent

作者：Cheng, Yufei; Zhang, Xiaoyu; Zhang, Weiping^*

来源：Journal of Cluster Science, 2013, 24(2): 471-483.

DOI：10.1007/s10876-012-0516-5

• TDDFT
• Hydrogen-bonded cluster
• Excited state
• Hydrogen bonding

The time-dependent density functional theory (TDDFT) method has been carried out to study the hydrogen-bonding of fluorenone (FN) and FN derivatives (FODs) in hydrogen-donating methanol solvent. The ground-state geometry structure optimizations, electronic excitation energies and corresponding oscillation strengths of the low-lying electronically excited states for the isolated FN, FODs and methanol monomers and their corresponding complexes have been calculated using DFT and TDDFT methods respectively. Comparing FODs with FN, we have obtained the strength change of the hydrogen bonds and the electronic spectral shift in different excited states. At the same time, the nature of the FODs in the electronic excited states and the influence of the different substituent group have been summed up.

• 出版日期2013-6
• 单位大连理工大学