Role of Noncovalent Interactions in The Reaction of Bromine with Alkylacetamides

Abstract

Sequential transformations of molecular complexes and ionic intermediates lead to ionic products of nonionic bromine and alkylacetamides interaction. Molecular geometry, electron structure and thermodynamic parameters were evaluated at ωB97xV/dgdzvp level for all final products and supposed intermediates. A number of intra- and intermolecular noncovalent interactions such as Br···O, C-H···O, C-H···Br, H···O···H and other were revealed with combined use of spectral and computational methods, and defining role of these interactions in products and intermediates stabilization was demonstrated.