This valence electron distribution determines the electron domain geometry and molecular geometry at the central atom. The electron domain geometry determines the central atom orbital hybridization, while the molecular geometry determines the molecular polar...
The relationship be- tween the molecular geometry of such complexes and the enzyme surface determines the possible types of interaction of the complex with glucose oxidase. Such interactions may provide valuable information about the structural aspects of reactions with one-electron ac- ceptors. 8.2....
In addition, these methods are reliable for the geometry optimization of the neutral radicals and their anion. The aim of the present work is to apply five DFT methods to predict the electron affinities of ternary bromine oxide fluoride, BrO4F, as well as the equilibrium geometries, harmonic ...