Structural Chemistry

, Volume 30, Issue 6, pp 2409–2417 | Cite as

Regulating PdC3/PtC3···thiophene interaction by small molecule doping (AgOTf, CuBr, CuI, CuBr2, PdCl2)

  • Jiao Lv
  • Ling Wang
  • Zheng Sun
  • Qingzhong Li
  • Xiaoyan LiEmail author
Original Research


The influences of small molecule doping on PdC3/PtC3···thiophene interaction have been investigated by atoms in molecules (AIM) theory, electron location function (ELF), electron decomposition analysis (EDA), natural bond orbital (NBO) analysis, and molecular formation density difference (MFDD). The results show that PdC3/PtC3···thiophene interactions are of moderate strength and display partial covalent character. Both the strength and the covalent character of PtC3···thiophene interactions are stronger than those of PdC3···thiophene interactions. Small molecules with different valence state metal doping on thiophene ring show different influences on the strength and nature of PdC3/PtC3···thiophene interactions. The bivalent metals enhance both the strength and covalent character of PdC3/PtC3···thiophene interactions. The monovalent metals have little influence on the strength, only enhance the covalent character of PdC3/PtC3···thiophene interactions.


PdC3/PtC3···thiophene interaction Small molecule doping Topological analysis of electron density 


Funding information

This work was supported by the National Natural Science Foundation of China (Contract Nos. 21372062), the Education Department Foundation of Hebei Province (Contract No. ZD2018066) and the Foundation of Hebei Normal University (L2019Z03).

Compliance with ethical standards

Conflict of interest

The authors declare that they have no conflict of interest.

Supplementary material

11224_2019_1362_MOESM1_ESM.doc (154 kb)
ESM 1 (DOC 153 kb)


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Authors and Affiliations

  1. 1.College of Chemistry and Material ScienceHebei Normal UniversityShijiazhuangChina
  2. 2.National Demonstration Center for Experimental ChemistryHebei Normal UniversityShijiazhuangChina
  3. 3.The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical EngineeringYantai UniversityYantaiPeople’s Republic of China

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