title: Complementarity of QTAIM and ELF Partitions: Deeper Understanding of the Anomeric Effect.
abstract: In this work, fragments with chemical significance are defined inside QTAIM basins through the use of the ELF partition. In an ideal situation, core and monosynaptic ELF basins for an atom A (CA and VA, respectively) should belong exclusively to its atomic basin (CA, VA ∈ ΩA), while disynaptic ones ought to be divided between the atoms of the corresponding bond (for an A-B bond, VA-B ∈ ΩA ∪ ΩB). Several examples here analyzed verify this situation (within 0.01 au). This combined partitioning is also applied to the analysis of the conformational preference in diverse anomeric compounds. Results lead to an alternative interpretation, independent of hyperconjugative effects.
authors.affiliation: Departamento de Química Física, Universidade de Vigo, Facultade de Química , Lagoas-Marcosende s/n, 36310 Vigo, Galicia, Spain.
authors.forename: David
authors.initials: D
authors.lastname: Ferro-Costas
authors.affiliation: Departamento de Química Física, Universidade de Vigo, Facultade de Química , Lagoas-Marcosende s/n, 36310 Vigo, Galicia, Spain.
authors.forename: Ricardo A
authors.initials: RA
authors.lastname: Mosquera