## 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·
✦ LIBER ✦
Time-Dependent Density Functional Theory Study on Electronic Excited-State Hydrogen Bonding of Benzonitrile in Methanol Solution
✍ Scribed by Yang, Dapeng; Qi, Ruiquan
- Book ID
- 125363060
- Publisher
- Springer
- Year
- 2014
- Tongue
- English
- Weight
- 507 KB
- Volume
- 25
- Category
- Article
- ISSN
- 1040-7278
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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