In the present account, the real space fragment attributed molecular system energy change (FAMSEC) approach, interacting quantum atoms energy decomposition scheme as well as molecular orbitals based the extended transition ...
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 ...
