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 ββ basis set. From
β¦ LIBER β¦
Ab initio and DFT computational studies on molecular conformations and intramolecular hydrogen bonding in 3-mercapto-but-2-enethial
β Scribed by Nadim, Emad Saleh; Raissi, Heidar; Yoosefian, Mehdi; Farzad, Farzaneh; Nowroozi, Ali Reza
- Book ID
- 125502766
- Publisher
- Taylor and Francis Group
- Year
- 2010
- Tongue
- English
- Weight
- 211 KB
- Volume
- 31
- Category
- Article
- ISSN
- 1741-5993
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