Theoretical study of different substituent benzenes and benzene dimers blue-shifted hydrogen bonds

► We present a systematic study of the interaction of the T-shaped geometries. ► How the influence of the different substituent groups in the donors for the dimers. ► Natural bond orbital (NBO) was carried out to provide the origin of C-H⋯π blue shift. ► Atoms in molecules (AIMs) was carried out to provide the origin of C-H⋯π blue shift.