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
Excited-state hydrogen bonding dynamics of methyl isocyanide in methanol solvent: A DFT/TDDFT study
β Scribed by Wang, Hongfei ;Wang, Meishan ;Xin, Mingliang ;Liu, Enfu ;Yang, Chuanlu
- Book ID
- 111489252
- Publisher
- Walter de Gruyter GmbH
- Year
- 2011
- Tongue
- English
- Weight
- 592 KB
- Volume
- 9
- Category
- Article
- ISSN
- 2391-5471
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