Quantum-chemical predictions of the formation of H-bonds between the N-phenyl-N'-isopropyl-p-phenylenediamine and N,N'-Diphenyl-p-phenylenediamine molecules

The frequencies and thermodynamic characteristics of the N-phenyl-N'-isopropyl-p-phenylenediamine and N,N'-diphenyl-p-phenylenediamine molecules and their H-bonded dimers were calculated quantum-chemically by the density functional theory method with the B3LYP functional. The dimers were shown to contain the NH center dot center dot center dot N, NH center dot center dot center dot pi, and CH center dot center dot center dot pi H-bonds.