Time-dependent density functional theory study on the excited-state hydrogen bonding strengthening of photoexcited 4-amino-1,8-naphthalimide in hydrogen-donating solvents
✍ Scribed by Cao, Jianfang; Wu, Tong; Sun, Wen; Hu, Chong
- Book ID
- 120293377
- Publisher
- John Wiley and Sons
- Year
- 2013
- Tongue
- English
- Weight
- 454 KB
- Volume
- 26
- Category
- Article
- ISSN
- 0894-3230
- DOI
- 10.1002/poc.3084
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## Abstract The geometric structures and infrared (IR) spectra in the electronically excited state of a novel doubly hydrogen‐bonded complex formed by fluorenone and alcohols, which has been observed by IR spectra in experimental study, are investigated by the time‐dependent density functional theo
## 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·