The Spectral Elucidation versus the X-ray Structure of the Critical Precursor Complex in Bimolecular Electron Transfers: Application of Experimental/Theoretical Solvent Probes to Ion-Radical (Redox) Dyads

溶剂效应

The mechanistic conundrum is commonly posed by the intrinsic structural disconnect between a bimolecular (reactive) intermediate that is fleetingly detected spectroscopically in solution versus that r

NIAID Data Ecosystem60

FELS2020_structures_for_non-QM_descriptors.mol2

分子结构优化

溶剂效应

Optimized 3D molecular structures with density functional theory (Turbomole 7.0.1, BP86 functional, def2-TZVP basis set) and the COSMO-RS solvent model accounting for solvent effects (water). Neutral

Figshare2021-01-08 更新50

PE - A/E - Sc-Endo - C3-Exo - SePh-Endo - No Solvent

催化机理

立体选择性计算

Calculated as part of PhD thesis titled 'Mechanistic Insights into Organocatalysis', Imperial College London, 2013.

Figshare2013-11-01 更新40