Physical calculation and molecular simulation of nitrogen heterocyclic carbene palladium

Qiao Liu; Yong Zhou; Qianru Li; Wenbo Lan

doi:10.1117/12.2688197

28 August 2023 Physical calculation and molecular simulation of nitrogen heterocyclic carbene palladium

Qiao Liu, Yong Zhou, Qianru Li, Wenbo Lan

Proceedings Volume 12724, Second International Conference on Biomedical and Intelligent Systems (IC-BIS 2023); 1272428 (2023) https://doi.org/10.1117/12.2688197
Event: Second International Conference on Biomedical and Intelligent Systems (IC-BIS2023), 2023, Xiamen, China

Abstract

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.

Citation Download Citation

Qiao Liu, Yong Zhou, Qianru Li, and Wenbo Lan "Physical calculation and molecular simulation of nitrogen heterocyclic carbene palladium", Proc. SPIE 12724, Second International Conference on Biomedical and Intelligent Systems (IC-BIS 2023), 1272428 (28 August 2023); https://doi.org/10.1117/12.2688197

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