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The reaction mechanisms for acetylene cyclotrimerization using TiO2 and Ti catalysts were studied by the density functional theory (DFT) method. Interestingly, the reaction catalysed by TiO2 occurs on the potential energy surface (PES) with a singlet state. For the same reaction catalysed by Ti, spin‐orbit coupling (SOC) calculations were performed to discuss spin inversion between the triplet and...
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