Theoretical Study of the Stability and Vibration Spectrum of C_(38)Cl_2

摘要

In this study, the theory of density functional was used to geometrically optimize the binary chlorine-derived isomers of C_(38) at the b3lyp/6-31g(d) level. Analysis of the reaction heat and HOMO-LUMO of the optimized structure shows that C_(38)Cl_2 is thermodynamically stable; The 1-8 added isomer 10-C_(38)Cl_2-2-37 and The 1-4 added isomer 17-C_(38)Cl_2-12-27 was the most stable among the molecules studied. Derivatization mostly occurs on the carbon atom with the most negative charge, which is generally the common vertex of three five membered rings. Chlorination derivatization reduces the HOMO energy level of the carbon cage, increases the HOMO-LUMO energy level gap of the carbon cage, and reduces the reaction activity of the carbon cage. The vibration frequency calculation shows that the addition mode and symmetry will affect the maximum vibration frequency and intensity of the structure. The strongest vibration is generally C-Cl telescopic vibration. The higher the derived position symmetry, the greater the vibration intensity.