Computational Study on Homolytic Bond Energies of the Ag-X (X = C, O, and H) Complexes and Hammett-Type Analysis of Reactivity.

ABSTRACT: Thirty-seven calculation methods were benchmarked against the available experimental bond lengths and energies data regarding the Ag-X bonds. The theoretical protocol PBE0/VDZ//ωB97x-D/mVTZ was found to be capable of accurately predicting the homolytic bond dissociation energies (BDEs) of Ag-X complexes with a precision of 1.9 kcal/mol. With the available method in hand, a wide range of different Ag-X BDEs were estimated. BDE(Ag-CH₂X), BDE(Ag-PhX), BDE(Ag-OPhX), and BDE(Ag-OCOPhX) (X = NH₂, OMe, Me, H, Cl, and NO₂) were found to be in the ranges of 27-47, 51-54, 19-39, and 64-70 kcal/mol, respectively. Subsequently, Hammett-type analysis was carried out with reactivity parameters. Good positive linear relationships were found for BDE of Ag-O bands and decar

SUBMITTER: Wu L 

PROVIDER: S-EPMC8697619 | biostudies-literature | 2021 Dec

REPOSITORIES: biostudies-literature