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Enamines I. Vinyl Amine, a Theoretical Study of its Structure, electrostatic potential, and proton affinity
Author(s) -
Müller Klaus,
Brown Leo D.
Publication year - 1978
Publication title -
helvetica chimica acta
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.74
H-Index - 82
eISSN - 1522-2675
pISSN - 0018-019X
DOI - 10.1002/hlca.19780610425
Subject(s) - chemistry , protonation , proton , amine gas treating , proton affinity , enamine , affinities , computational chemistry , reactivity (psychology) , stereochemistry , organic chemistry , ion , catalysis , physics , quantum mechanics , medicine , alternative medicine , pathology
The structure of vinyl amine and its reactivity towards a proton is studied by the PRDDO SCF MO method. The equilibrium structure is found to be non‐planar and barriers to inversion‐ and rotation‐dominated processes are calculated. Proton addition to vinyl amine, as a model of enamine protonation, is examined by means of electrostatic molecular potentials and C ‐ versus N ‐proton affinities.