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A bond is defined along the bond line between two nuclei, called a bond path, along which electron density is concentrated. The bond critical point, ρb, is a point along the bond path at the interatomic surface, where the shared electron density reaches a minimum. The value of ρb is an approximate measure of the amount of electron density ...
(3, -1) critical point: This points are between two neighbouring atoms defining a bond between them. This point is therefore also called a bond critical point. (3, +1) critical point: This point is to be found in the middle of several bonds forming a ring. It is also called a ring critical points. (3, +3) critical point: This point is found ...
31 maj 2018 · Bond critical points (BCPs) in the quantum theory of atoms in molecules (QTAIM) are shown to be a consequence of the molecular topology, symmetry, and the Poincaré-Hopf relationship, which defines the numbers of critical points of different types in a scalar field.
Abstract. Equating (3, -1) critical points (CPs), derived from the topological analysis of the electron densities, to chemical bonds has triggered a lot of confusion in recent years. Part of...
We show that a regional analysis of the reduced density gradient, as provided by the recently introduced Non-Covalent Interactions (NCI) index, transcends AIM theory to deliver a chemically intuitive description of hydrogen bonding for a series of 1, n -alkanediols.
15 maj 2020 · Hence the energy density analysis at the bond critical point can be used as a rapid method to determine characteristics of a chemical bonding, namely the bonding state, the polarizability and the deformation of the charge distribution.
