O—H and C—H bond dissociations in non-phenyl and phenyl groups: A DFT study with dispersion and long-range corrections

Hydrogen atom transfer is one important reaction in biological system, industry, and atmosphere. The preluded by hydrogen bond dissociation. To gain a comprehensive understanding on the reaction, it necessary to investigate how current computational methods model As starting point, we utilized density functional theory-based calculations identify effect of dispersion long-range corrections O—H C—H dissociations non-phenyl phenyl groups. We employed five different methods, namely B3LYP, CAM-B3LYP (with correction), M06-2X, B3LYP with D3 version Grimme’s dispersion. results showed that for case dissociation two member groups, phenol catechol, correction’s was negligible, but significant. significant shown increasing energy barrier shortening interatomic distance transition state. Therefore, suggest should consider correction modeling phenolic compounds, catechol.