By using the B3LYP method of density functional theory (DFT), the nitrogen heterocyclic carbene palladium complex was theoretically calculated and simulated by ECP28MDF and 6-311G* base group, respectively. And after the structure was optimized, the infrared spectrum, molecular binding energy, UV-visible absorption spectrum and frontier molecular orbital energy level of the optimized N-heterocyclic carbene palladium were simulated and analyzed. The results showed that the palladium ion and n-heterocyclic carbene palladium were well combined, and the stability of the complex formed was good, which means that n-heterocyclic carbene palladium has strong trapping ability and binding energy.
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