The preparation, molecular structure, and theoretical study of carbohydrazide (CHZ)

Carbohydrazide is prepared by reacting dimethyl carbonate with hydrazine hydrate. Its single crystal has been cultured with slow evaporation method. Its molecular structure and crystal structure have been determined by X-ray single crystal diffraction technique. The obtained results shows that the crystal belongs to Crystal system of Monoclinic, space group P2(1)/n with crystal parameters of a = 3.725(1), b = 8.834(2), c = 11.96(3), β = 91.97(1)°, V = 392.23(2) ³, Z = 4, D _c = 1.522 g/cm³, μ = 0.128 mm⁻¹, F0 0 0) = 192. Based on the crystal data, we have also carried quantum chemistry calculations on the title compound using the B3LYP and MP2 method with cc-pVTZ basis set. The calculation results further demonstrate the molecular structure of title compound and its coordination properties.