Ab initio and DFT studies on 1-(thionitrosomethylene) hydrazine: conformers, energies, and intramolecular hydrogen-bond strength
✍ Scribed by Heidar Raissi, Azadeh Khanmohammadi, Mehdi Yoosefian…
- Book ID
- 120779529
- Publisher
- Springer
- Year
- 2012
- Tongue
- English
- Weight
- 515 KB
- Volume
- 24
- Category
- Article
- ISSN
- 1040-0400
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The intramolecular hydrogen bonding in 3-amino 2-iminomethyl acryl aldehyde (AIA) has been studied by ab initio and DFT calculations. All possible conformers of the two tautomeric structures of the respective compound were fully optimized at HF, MP2 and B3LYP levels with 6-311++G ⁄⁄ basis set. From
## Abstract Studies on the conformational equilibrium for the following diols, ethane‐1,2‐diol (12EG, CAS 107‐21‐1), 2R‐D‐(−)‐propane‐1,2‐diol (12PG, CAS 4254‐14‐2), (2S,3S)‐L‐(+)‐butane‐2,3‐diol (L23BD, CAS 19132‐06‐0), and (2S,3R)‐__meso__‐butane‐2,3‐diol (m23BD, CAS 5341‐95‐7), are described usi