ISSN:
1432-2234
Keywords:
Hydrogen rearrangement
;
Formamidine
;
Solvent effects
;
Intrinsic reaction coordinate
Source:
Springer Online Journal Archives 1860-2000
Topics:
Chemistry and Pharmacology
Notes:
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.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1007/BF00549274
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