TDDFT study on intramolecular hydrogen bond of photoexcited methyl salicylate
β Scribed by Qu, Peng; Tian, Dongxu
- Book ID
- 121499280
- Publisher
- Elsevier Science
- Year
- 2014
- Tongue
- English
- Weight
- 889 KB
- Volume
- 120
- Category
- Article
- ISSN
- 1386-1425
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## 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
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