Complexation of the Structural Isomers, Propargylimine and Acrylonitrile, with HCN, HNC AND HCP

Abstract

AbstractA computational study was undertaken of the binary complexes formed by combining HZ (Z=CN, NC, CP) with the structural isomers, acrylonitrile and the Z‐isomer of propargylimine (Z‐PGIM). Two sets of complexes are predicted – hydrogen‐bonded dimers of HZ and acrylonitrile/Z‐PGIM and a set of strongly bound dimers with covalently‐bonded 3‐atom ring(s). The latter dimers were obtained by optimization, starting from an unusual initial configuration, where the atoms of each interacting monomers are in close proximity to each other, and specifically involving an unsaturated bond on, at least, one of the monomers. Seven new dimers were obtained by this procedure and their bonding features were characterized by charge partitioning analyses to rationalize their relative stabilities.