Abstract: In this study, the theory of density functional was used to geometrically optimize the binary hydrogen and chlorine-derived isomers of D3-C32 at the B3LYP/6-31G(d) level. The analysis of relative energy and HOMO-LUMO for optimized structure showed that D3-C32X2 (X=H, Cl) was thermodynamically stable. The properties of the derivative D3-C32X2 on the potential energy surface were verified by nuclear magnetic resonance and vibration frequency calculations of the carbon, hydrogen, and chlorine of the derivative. Combined with the electrostatic potential and structu-ral characteristics of D3-C32, it was found that the most easily added position was the C10 apex shared by the three five-dollar rings. The 1-8 added isomer D3-C32X2-1-32 (X=H, Cl) was the most stable among the molecules studied.
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