Ab initio studies of hydrogen bond formation in methyl cyanide or methyl isocyanide and methanol systems
β Scribed by Ting-Hua Tang; Xiao-Yuan Fu
- Book ID
- 104581061
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 422 KB
- Volume
- 24
- Category
- Article
- ISSN
- 0020-7608
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π SIMILAR VOLUMES
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
The methyl radical (CH 3 ) complexes with hydrogen fluoride (HF) and ethyne (HCCH) are reported to show the existence of a single-electron hydrogen bond. Their geometrical structures are optimized at the MP2/aug-cc-pVDZ and MP2/aug-cc-pVTZ levels and C 3v stationary structures are obtained for the t
Non-empirical calculations on lithium and sodium gem-difluoroallyl and dlfhmromethyl systems show that the monomerdimer equilibrium is shifted in favour of the dimeric species. The two dlfluoromethyl systems show geometric and energetic features very close to those found in the larger systems. Diflu