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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.
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.
3 paź 2016 · Hence, it is called as bond path and the (3, −1) CP is referred to as bond critical point (BCP). All these topological features define molecular graph. Other CPs of rank three arise due to the particular geometrical arrangements of bond paths.
In this case the line of maximum charge density linking the nuclei is called a bond path and the (3, –1) critical point referred to as a bond critical point. For a given configuration X of the nuclei, a molecular graph is defined as the union of closures of the bond paths or atomic interaction lines.
10 cze 2015 · The critical points are characterized by the local extreme of electron density, being a minimum charge density in direction of the bond and maximum in directions perpendicular to the bond (a saddle point). This is the so-called the bond critical point (BCP), moreover, the ring critical point (RCP) can also be determined . In addition, it is ...
16 maj 2014 · When taken together as a molecular graph, this object mirrored the standard Lewis diagram of covalent bonding. With a bond path is associated a bond critical point, which the community then interpreted as the signature of a chemical bond, even in cases where a Lewis diagram does not exist.
