<p>Covalent organic frameworks (COFs) have shown great potential as hosts in heterogeneous catalysis. The M-N₆ moiety is a common unit found in COFs, and the presence of transition metal (TM) atoms within this moiety significantly impacts the structural stability and electronic properties of COFs. In this study, the structures and electronic properties of M-N₆ moieties, specifically TMC₃₀H₃₀N₁₂, were investigated using density functional theory (DFT). The results indicate that the six carbon rings in TMC₃₀H₃₀N₁₂ complexes are stretched out onto three planes. The TM atoms embedded into C₃₀H₃₀N₁₂ are classified as chemisorption. Among the TM atoms studied, Ti and Zr show a preference for being embedded into C₃₀H₃₀N₁₂ complexes. Additionally, TiC₃₀H₃₀N₁₂, FeC₃₀H₃₀N₁₂, ZrC₃₀H₃₀N₁₂, and RuC₃₀H₃₀N₁₂ exhibit superior structural stability compared to their neighboring complexes. On the other hand, ScC₃₀H₃₀N₁₂, CoC₃₀H₃₀N₁₂, ZnC₃₀H₃₀N₁₂, YC₃₀H₃₀N₁₂, RhC₃₀H₃₀N₁₂, and CdC₃₀H₃₀N₁₂ demonstrate greater dynamic stability compared to their adjacent neighbors. It was also observed that Sc and Y atoms lose the most charge to the C₃₀H₃₀N₁₂ complexes.</p>