Abstract The ground state rotational spectrum of 2-fluoroaniline was investigated using Fourier transform microwave spectroscopy in the 6-19 GHz range. The spectrum reveals hyperfine structure due to the 14N quadrupole moment and additional transitions due to the six 13C and one 15N minor isotopologues which were detected in natural abundance. The rotational constants derived from analysis of the observed spectral patterns for the eight isotopologues were used to derive accurate experimental geometries including the substitution (rs), ground state effective (r0) and mass dependence (rm(1)) structures of 2-fluoroaniline. These show excellent agreement with the equilibrium (re) geometry derived from quantum chemical calculations at the B3LYP/aug-cc-pVTZ level of theory. The geometry of the heavy atom backbone of 2-fluoroaniline, in comparison to the parent aniline, is consistent with effects from the electron withdrawing fluorine atom and from the presence of a weak non-covalent interaction between the neighbouring NH2 and F groups as supported by natural bond orbital and non-covalent interaction analyses, respectively.

中文翻译：

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从旋转光谱和计算化学推导出 2-氟苯胺的精确几何结构

摘要 使用傅立叶变换微波光谱在 6-19 GHz 范围内研究了 2-氟苯胺的基态旋转光谱。光谱揭示了由于 14N 四极矩引起的超精细结构以及由于在天然丰度中检测到的六个 13C 和一个 15N 次要同位素体引起的额外跃迁。从对观察到的八个同位素体的光谱模式的分析中得出的旋转常数用于推导准确的实验几何结构，包括 2-氟苯胺的替代 (rs)、基态有效 (r0) 和质量依赖性 (rm(1)) 结构。这些结果与 B3LYP/aug-cc-pVTZ 理论水平的量子化学计算得出的平衡（重新）几何非常吻合。2-氟苯胺重原子骨架的几何结构，