The time-dependent density functional theory (TDDFT) method was performed to investigate the hydrogen-bonding dynamics of methyl cyanide (MeCN) as hydrogen bond acceptor in hydrogen donating methanol (MeOH) solvent. The ground-state geometry optimizations, electronic transition energies and correspo
Excited-state hydrogen bonding and deprotonation of esculetin in solution: A DFT/TDDFT study
β Scribed by Yufang Liu; Dapeng Yang
- Book ID
- 108261424
- Publisher
- Elsevier Science
- Year
- 2011
- Tongue
- English
- Weight
- 759 KB
- Volume
- 79
- Category
- Article
- ISSN
- 1386-1425
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π SIMILAR VOLUMES
## Abstract Timeβdependent density functional theory (TDβDFT) method was used to study the excitedβstate hydrogen bonding of three esculetin complexes formed with aprotic solvents. The geometric structures, molecular orbitals (MOs), electronic spectra and the infrared (IR) spectra of the three doub
## Abstract In this work, the excitedβstate hydrogen bonding dynamics of photoexcited coumarin 102 in aqueous solvent is reconsidered. The electronically excited states of the hydrogen bonded complexes formed by coumarin 102 (C102) chromophore and the hydrogen donating water solvent have been inves
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