Synthesis, experimental and theoretical studies of two cocrystals in 1:1 stoichiometric ratio from 4,4'-bithiazole-2,2'-diamine with two hydrogen acceptor molecules

摘要

This paper reports synthesis, characterization and theoretical studies of two 1:1 stoichiometric ratio cocrystals of 4,4'-bithiazole-2,2'-diamine (DABTZ) with 2,5-bis(4-pyridyl)-1,3,4-oxadiazole (bpo) and 1,3-bis(4-pyridyl)ethane (bpa). These cocrystal compounds have been prepared by slow evaporation method and characterized by elemental and thermal analysis, FTIR, 1H and 13C-NMR spectroscopies and X-ray crystallography. X-ray crystal analyses show that these structures [(DABTZ) (bpo)] and [(DABTZ) (bpa)] have crystallized in monoclinic forms with space groups of P21 and C2/c, respectively. These structures were studied theoretically and the results are in good agreement with the experimental data.