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Time-dependent density functional theory study on the excited-state intramolecular proton transfer in salicylaldehyde

✍ Scribed by Yin, Hang; Shi, Ying; Wang, Ye


Book ID
122853030
Publisher
Elsevier Science
Year
2014
Tongue
English
Weight
893 KB
Volume
129
Category
Article
ISSN
1386-1425

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Time-dependent density functional theory
✍ Guang-Jiu Zhao; Ke-Li Han 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 380 KB

## Abstract The time‐dependent density functional theory (TDDFT) method was carried out to investigate the hydrogen‐bonded intramolecular charge‐transfer (ICT) excited state of 4‐dimethylaminobenzonitrile (DMABN) in methanol (MeOH) solvent. We demonstrated that the intermolecular hydrogen bond C≡N·