Impact of Methyl Rotor in the Excited State Level Mixing of Doubly Hydrogen-Bonded Complexes of 2-Pyridone
β Scribed by Hazra, Montu K.; Chakraborty, Tapas
- Book ID
- 126423435
- Publisher
- American Chemical Society
- Year
- 2008
- Tongue
- English
- Weight
- 122 KB
- Volume
- 112
- Category
- Article
- ISSN
- 1089-5639
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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
## Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogenβbonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the timeβdependent density functional theo