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.

中文翻译：

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通过小分子掺杂（AgOTf、CuBr、CuI、CuBr2、PdCl2）调节 PdC3/PtC3……噻吩相互作用

通过分子中原子（AIM）理论、电子定位函数（ELF）、电子分解分析（EDA）、自然键轨道（NBO）分析，研究了小分子掺杂对PdC3/PtC3……噻吩相互作用的影响。分子形成密度差 (MFDD)。结果表明，PdC3/PtC3……噻吩相互作用强度适中，表现出部分共价特性。PtC3...噻吩相互作用的强度和共价特性都比PdC3...噻吩相互作用强。噻吩环上掺杂不同价态金属的小分子对PdC3/PtC3……噻吩相互作用的强度和性质表现出不同的影响。二价金属增强了 PdC3/PtC3...噻吩相互作用的强度和共价特性。