Machine learning and statistical analysis for catalyst structure prediction and design

Disclosed is a heteroatom ligand-metal compound complex transition model that has been developed with respect to activity, purity, and/or selectivity for selective ethylene oligomerization, and density functional theoretical calculations for determining the reactivity, product purity, and/or selectivity for ethylene trimerization and/or tetramerization of heteroatomic ligand-metal compound complexes are disclosed. Using reaction ground states and transition states, and/or reaction ground states and transition states in combination with an energy span model, the present disclosure discloses a chromium chroma ring mechanism, i.e., the presence of multiple ground states and multiple transition states, which may describe activity, purity, and/or selectivity for selective ethylene oligomerization. Based on the reaction ground state and transition state, and/or the reaction ground state and transition state combined with the energy span model, the methods disclosed herein can be qualitatively and semi-quantitativel