De Lange, Jurgens Hendrik; Van Niekerk, D.M.E. (Daniel); Cukrowski, Ignacy(Wiley, 2018-10)
The total electron density (ED) along the λ2‐eigenvector is decomposed into contributions which either facilitate or hinder the presence of an electron density bridge (DB, often called an atomic interaction line or a bond ...
De Lange, Jurgens Hendrik; Van Niekerk, D.M.E. (Daniel); Cukrowski, Ignacy(Wiley, 2018-06)
Atomic interaction lines (AILs) and the QTAIM's molecular graphs provide a predominantly two‐center viewpoint of interatomic interactions. While such a bicentric interpretation is sufficient for most covalent bonds, it ...
Cukrowski, Ignacy; De Lange, Jurgens Hendrik; Van Niekerk, D.M.E. (Daniel); Bates, Thomas G.(American Chemical Society, 2020-06)
Our MO-based findings proved a bonding nature of each density bridge (DB, or a bond path with an associated critical point, CP) on a Bader molecular graph. A DB pinpoints universal physical and net energy-lowering processes ...
Mitoraj, Mariusz Pawel; Sagan, Filip; Szczepanik, Dariusz W.; De Lange, Jurgens Hendrik; Ptaszek, Aleksandra L.; Van Niekerk, D.M.E. (Daniel); Cukrowski, Ignacy(Wiley, 2020-03)
It is shown herein that intuitive and text‐book steric‐clash based interpretation of the higher energy “in‐in” xylene isomer (as arising solely from the repulsive CH⋅⋅⋅HC contact) with respect to the corresponding ...
De Lange, Jurgens Hendrik; Van Niekerk, D.M.E. (Daniel); Cukrowski, Ignacy(Royal Society, 2019-09)
The shapes of molecular orbitals (MOs) in polyatomic molecules are often difficult for meaningful chemical interpretations. We report protocols to quantify contributions made by individual orbitals (molecular canonical and ...
