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Excited-State Proton Transfer through Water Bridges and Structure of Hydrogen-Bonded Complexes in 1 H -Pyrrolo[3,2- h ]quinoline: Adiabatic Time-Dependent Density Functional Theory Study

✍ Scribed by Kyrychenko, A.; Waluk, J.

Book ID
126778256
Publisher
American Chemical Society
Year
2006
Tongue
English
Weight
351 KB
Volume
110
Category
Article
ISSN
1089-5639

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Time-dependent density functional theory
Time-dependent density functional theory study on the electronic excited-state hydrogen-bonding dynamics of 4-aminophthalimide (4AP) in aqueous solution: 4AP and 4AP–(H2O)1,2 clusters
✍ Rui Wang; Ce Hao; Peng Li; Ning-Ning Wei; Jingwen Chen; Jieshan Qiu 📂 Article 📅 2010 🏛 John Wiley and Sons 🌐 English ⚖ 502 KB

## Abstract The time‐dependent density functional theory (TDDFT) method has been carried out to investigate the excited‐state hydrogen‐bonding dynamics of 4‐aminophthalimide (4AP) in hydrogen‐donating water solvent. The infrared spectra of the hydrogen‐bonded solute−solvent complexes in electronica