Structures, electronic, and magnetic properties of transition metal-loaded metal-organic frameworks with different linkers

被引：0
作者：
Yang, Shu-Qi [1 ]
Li, Zhi [1 ]
Yin, Jia-Hui [1 ]
Zhao, Zhen [2 ]
机构：
[1] Univ Sci & Technol Liaoning, Sch Mat & Met, POB 114051, Anshan, Peoples R China
[2] Anshan Normal Univ, Sch Chem & Life Sci, POB 114007, Anshan, Peoples R China
来源：
THEORETICAL CHEMISTRY ACCOUNTS | 2025年 / 144卷 / 03期
关键词：
Metal-organic frameworks; Density functional theory; Structures; Electronic properties; CATALYTIC-ACTIVITY; CHARGE-TRANSFER; CLUSTERS; CO; ADSORPTION; INSIGHT; MOF; FE; NI; TI;
D O I：
10.1007/s00214-025-03178-5
中图分类号：
O64 [物理化学（理论化学）、化学物理学];
学科分类号：
070304 ; 081704 ;
摘要：
In order to compare the effects of different transition metals on the metal-organic frameworks with different linkers, the structures, electronic, and magnetic properties of the H2BCPP-M, H4TCPP-M, TPyP-M, and DPyDFP-M clusters have been investigated using density functional theory. The results revealed that only the Sc atoms deviated from the center planes of these clusters. The H2BCPP-Sc, H4TCPP-Sc, TPyP-Sc, and DPyDFP-Sc clusters exhibited the largest dipole magnitudes. The H2BCPP-Ni, H4TCPP-Ni, TPyP-Ni, and DPyDFP-Ni clusters were found to be the most suitable for synthesis. The Sc atoms in the H2BCPP-Sc, H4TCPP-Sc, TPyP-Sc, and DPyDFP-Sc clusters had the highest Hirshfeld charge values. The M & uuml;lliken spin densities of the TM atoms in the H2BCPP-M, H4TCPP-M, TPyP-M, and DPyDFP-M clusters decreased to zero, except for Mn (-3.450 |e|) in the H2BCPP-M clusters, Cr (3.675 |e|) and Mn (-3.457 |e|) in the H4TCPP-M clusters, and Cr (3.679 |e|) in the DPyDFP-M clusters.
引用
收藏
页数：10
相关论文
共 69 条
  • [1] So M.C., Wiederrecht G.P., Mondloch J.E., Hupp J.T., Farha O.K., Chem Commun, 51, (2015)
  • [2] Souto M., Romero J., Calbo J., Vitorica-Yrezab I.J., Zafra J.L., Casado J., Orti E., Walsh A., Minguez Espallargas G., J Am Chem Soc, 140, (2018)
  • [3] Huang L., He M., Chen B., Hu B., J Mater Chem A, 4, (2016)
  • [4] Rajasree S.S., Li X., Deria P., Commun Chem, 4, (2021)
  • [5] Wan R., Ha D.-G., Dou J.-H., Lee W.S., Chen T., Oppenheim J.J., Li J., Tisdale W.A., Dinca M., Chem Sci, 13, (2022)
  • [6] Stavila V., Talin A.A., Allendorf M.D., Chem Soc Rev, 43, (2014)
  • [7] Dolgopolova E.A., Rice A.M., Martin C.R., Shustova N.B., Chem Soc Rev, 47, (2018)
  • [8] Li X., Rajasree S.S., Yu J., Deria P., Dalton Trans, 49, (2020)
  • [9] Mandal B., Chung J.S., Kang S.G., J Phys Chem C, 122, (2018)
  • [10] Li D.J., Li Q., Wang Z.R., Ma Z.-Z., Gu Z.-G., Zhang J., J Am Chem Soc, 143, (2021)
1234567