1-t-Butyl-1-phenyl-1-silacyclohexane 1, the first disubstituted silacyclohexane with the most bulky substituent, t-Bu group, at silicon, was synthesized via the sequence of reactions PhSiCl₃ → Ph(Cl)Si(CH₂)₅ → Ph(t-Bu)Si(CH₂)₅, and its molecular structure and conformational preferences were studied by gas-phase electron diffraction (GED), temperature variable IR spectroscopy and quantum chemical calculations of the isolated conformers and their solvate complexes in gas and in polar medium. The predominance of the t-Bu_eq conformer in gas phase (1-Ph_ax:1-Ph_eq = 92:8, ΔG° = 1.63 kcal/mol) determined from GED is consistent with the results of quantum chemical calculations at the DFT and MP2 level of theory.

通过反应顺序PhSiCl ₃ →Ph（Cl）Si（CH）合成了1-叔丁基-1-苯基-1-硅环己烷1（在硅上具有最大取代基的第一个双取代硅杂环己烷t- Bu基）。₂）₅ →Ph（t- Bu）Si（CH ₂）₅，通过气相电子衍射（GED），温度可变红外光谱和分离的构象异构体及其分子的量子化学计算，研究了其分子结构和构象偏好。在气体和极性介质中的溶剂合物。气相中t -Bu _eq构象异构体的优势（由GED确定的1- Ph _ax：1- Ph _eq  = 92：8，ΔG °= 1.63 kcal / mol与在DFT和MP2理论水平上的量子化学计算结果一致。