Abstract Molecular parameters of 5,10,15,20-tetrakis(4′-fluorophenyl)porphyrin were determined for the first time by gas-phase electron diffraction. Conformational preference was investigated based on the experimental data and was found to be in the good agreement with the preliminary model-based considerations. The experimental vibrational spectrum was measured and assigned. The structural features were compared with that of the previously studied Zn(II) and Pd(II) complexes with tetraphenylporphyrin. The results of the Knudsen effusion mass spectrometry experiment yielded the value of the sublimation enthalpy of ΔsubH°(584 К) = 233(4) kJ mol−1. The introduction of substituents into the para-position of phenyl fragments does not significantly affect the electron density distribution and geometry of the coordination cavity.

中文翻译：

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5,10,15,20-四(4'-氟苯基)卟啉的分子结构结合气相电子衍射/质谱实验和DFT计算

摘要 首次采用气相电子衍射法测定了5,10,15,20-四(4'-氟苯基)卟啉的分子参数。基于实验数据研究了构象偏好，发现与基于模型的初步考虑非常一致。测量并分配了实验振动谱。将结构特征与先前研究的 Zn(II) 和 Pd(II) 与四苯基卟啉配合物的结构特征进行比较。Knudsen 渗出质谱实验的结果产生了 ΔsubH°(584 К) = 233(4) kJ mol−1 的升华焓值。在苯基片段的对位引入取代基不会显着影响配位腔的电子密度分布和几何形状。