Ab initio calculations at the MP2/cc-pVTZ level of theory show that the classical 1-(trifluoromethyl)cyclopentyl cation (11) is substantially destabilized (by 9.8 kcal/mol) as compared to its isomeric μ-hydrido-bridged global minimum structure 16. However, the classical carbocation 11 is relatively more stable than the nonclassical cyclobutylmethyl cations 6 and 7, by 7.9 and 3.6 kcal/mol, respectively. We have also shown involvement of the noncovalent H⋯F bonding interactions in the μ-hydrido bridged structures, 13, 16, 19, and 20. The latter H⋯F bond distances are dependent on the number of fluorines in the fluoroalkyl group, and decrease in the order: 16 (CF₃) > 20 (CHF₂) > 19 (CH₂F), in accordance with the decreased basicity of the fluorine atom across this series.

从理论上讲在MP2 / cc-pVTZ水平上的从头算计算表明，与经典的1-（三氟甲基）环戊基阳离子（11）相比，其同分异构的μ-氢桥联全局最小结构大为不稳定（降低了9.8 kcal / mol）。16。然而，经典碳阳离子11比非经典环丁基甲基阳离子6和7相对稳定，分别为7.9kcal / mol和3.6kcal / mol。我们还显示非共价ħ⋯˚F合相互作用参与在μ-氢基桥连的结构，13，16，19，和20。后面的H⋯F键距取决于氟代烷基中氟的数量，并且按照降低的碱度依次降低：16（CF ₃）>  20（CHF ₂）>  19（CH ₂ F）。整个系列中的氟原子。