The interconversion pathways along the puckering transitions in cyclohexane were explored on the two-dimensional projection of the Cremer-Pople sphere using DFT methods and the CCSD(T), MP2, and dispersion-corrected DFT methods with various basis sets were assessed for the relative energies of local minima and transition states for the representative puckering transition pathways. The ωB97X-D/cc-pVTZ and ωB97X-D/def2-QZVP levels of theory well reproduced the relative energies with RMSD = 0.13 kcal/mol against the CCSD(T)/CBS-limit energies. The calculated activation parameters for chair to twist-boat interconversion of cyclohexane at the ωB97X-D/cc-pVTZ//(PCM) M06-2X/6-31+G(d) level of theory were consistent with the observed values.

使用DFT方法在Cremer-Pople球的二维投影上探索了环己烷中起皱过渡的相互转化途径，并使用CCSD（T），MP2和分散校正的DFT方法（各种基础集）评估了相对转化率具有代表性的褶皱过渡路径的局部极小值和过渡态的能量。所述ω B97X-d / CC-pVTZ和ω B97X-d /理论的DEF2-QZVP水平以及与RMSD = 0.13千卡/摩尔靠在CCSD（T）/ CBS-极限能量再生的相对能量。对于椅子所计算的激活参数扭转船环己烷互在ω B97X-d / CC-pVTZ //（PCM）理论值的M06-2X / 6-31 + G（d）水平是与观察到值一致。