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Intramolecular hydrogen bonding and molecular structure of 2-iminomethyl-phenol and molecular structure of iminomethyl-benzene from ab initio MO calculations

✍ Scribed by Konstantin B. Borisenko; István Hargittai

Book ID
114142297
Publisher
Elsevier Science
Year
1996
Tongue
English
Weight
347 KB
Volume
388
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