Synthesis,crystal structure,DFT studies,and Hirshfeld surface analysis of N,N'-bis(3-quinoIyI-methylene3diphenylethanedione dihydrazone

摘要

The synthesis,characterization,and theoretical studies of a novel hydrazine,N,N'-bis-(3-quinolylmethylene)diphenyIethanedione dihydrazone(1)has been reported.The molecular structure has been characterized by room-temperature single-crystal X-ray diffraction which reveals that two quinoline moieties are disposed nearly perpendicularly around the central C-C bond giving a X'shape of the molecule.This particular geometry gives rise to the hydrogen-bonded supramolecular rectangle of two self-complementary molecules.These supramolecular units are further assembled by π-π interaction.The Hirshfeld surface analysis of compound 1 shows that C···C,C···H,H···H,and N···H interactions of 13.1,9.9,52.3,and 7.4,respectively,which exposed that the main intermolecular interactions were H-H intermolecular interactions.Crystal data for C_(34)H_(24)N6:Triclinic,space group P-1(no.2),a = 10.885(3)A,b = 11.134(3)A,c = 12.870(3)A,α = 90.122(6)°,β = 114.141(6)°,γ = 110.277(5)°,V= 1316.1(6)A~3,Z= 2,T= 100(2)K,μ(MoKα)= 0.080 mm~(-1),Dcalc= 1.304 g/cm~3,7309 reflections measured(3.518° ≤ 28 ≤ 39.276°),2318 unique(R_(int)= 0.0527,R_(sigma)= 0.0565)which were used in all calculations.The final ft was 0.0416(I>2σ(I))and wR2 was 0.1074(all data).