Quantum chemical calculations using density functional theory (DFT) at the B3LYP level have been performed to investigate the mechanism of dehydrogenation of cyclohexane catalyzed by NiTi⁺. A complete exploration of the quartet and doublet potential energy surfaces (PESs) was displayed. The result showed that the entire reaction proceeded in mixed PESs. In the dehydrogenation of cyclohexane catalyzed by NiTi⁺, there are two competing channels: CH bond activation and CC bond activation. Since higher energy was required to activate the CC bond, only exclusive CH bond activation was observed. To further explore the bonding patterns of NiTi⁺, natural bond orbital (NBO) analysis was performed. In addition, the density of states (DOS) analysis of the initial complexes was carried out. The result for NiTi⁺ activated cyclohexane was thoroughly compared with those for Ti₂⁺ and Ni₂⁺, meanwhile also against available data.

已经使用密度泛函理论（DFT）在B3LYP水平上进行了量子化学计算，以研究NiTi ⁺催化的环己烷脱氢机理。显示了对四重态和双重态势能面（PES）的完整探索。结果表明，整个反应在混合的PES中进行。在NiTi ⁺催化的环己烷脱氢中，有两个竞争通道：C H键活化和C C键活化。由于激活C C键需要更高的能量，因此仅观察到C H键的激活。进一步探索NiTi ⁺的键合模式，进行了自然键轨道（NBO）分析。另外，进行了初始配合物的状态密度（DOS）分析。将NiTi ⁺活化环己烷的结果与Ti ₂ ⁺和Ni ₂ ⁺的结果进行了彻底比较，同时还与现有数据作了比较。