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Ab initio and DFT computational studies on molecular conformations and intramolecular hydrogen bonding in 3-mercapto-but-2-enethial

✍ 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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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

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## Abstract Studies on the conformational equilibrium for the following diols, ethane‐1,2‐diol (12EG, CAS 107‐21‐1), 2R‐D‐(βˆ’)‐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