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Digitale Medien

A hydrogen rearrangement of formamidine and the solvent effects thereupon (1981)

Yamashita, K. ; Kaminoyama, M. ; Yamabe, T. ; [weitere]

Springer

Theoretical chemistry accounts 60 (1981), S. 303-312

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Details

ISSN: 1432-2234

Schlagwort(e): Hydrogen rearrangement ; Formamidine ; Solvent effects ; Intrinsic reaction coordinate

Quelle: Springer Online Journal Archives 1860-2000

Thema: Chemie und Pharmazie

Notizen: Abstract The nature of the 1,3 hydrogen rearrangement of formamidine (H2N-CH=NH) and the solvent effects on that reaction are studied with ab initio molecular orbital calculations on the basis of the supermolecule model. The reaction path and the motion of the migrating hydrogen atom are traced by using the concept of the intrinsic reaction coordinate (IRC). Four types of orientation of one water molecule to formamidine at the transition state of reaction are examined and the results are discussed from the standpoint of the orbital interactions.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF00549274

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