A DFT/TDDFT study on the excited-state hydrogen bonding dynamics of 6-aminocoumarin in water solution
β Scribed by Mingzhen Zhang; Baiping Ren; Yi Wang; Changxin Zhao
- Book ID
- 119360015
- Publisher
- Elsevier Science
- Year
- 2013
- Tongue
- English
- Weight
- 655 KB
- Volume
- 101
- Category
- Article
- ISSN
- 1386-1425
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π SIMILAR VOLUMES
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 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