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Molecular conformation and intramolecular hydrogen bonding in 4-amino-3-penten-2-one

✍ Scribed by S.F Tayyari; M Fazli; F Milani-nejad

Book ID
114141222
Publisher
Elsevier Science
Year
2001
Tongue
English
Weight
91 KB
Volume
541
Category
Article
ISSN
0166-1280

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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