The aim of this study is to determine to what extent the heteroatom in the six- membered aromatic ring affects the stability of the substituted system, as well as the electronic and geometric properties of the strongly electron-attracting and electron-donating substituents, the nitro and amino ...
For each molecular unit, as well as for the whole molecules, their densities were estimated based on volumes obtained from topological analysis of calculated electron density for isolated molecules (dmol) and molecules in the crystal (dcryst). Their difference (ΔOED criterion) shows a degree of...
Figure 1. (a) The lowest-energy geometry of the ZnSiP2 monolayer, with top and side views.(b) The charge density difference of the ZnSiP2 monolayer. (The gold coloring (i.e., 0.01 e/Å3) in the plot indicates an electron-density increase after bonding, and the cyan coloring (i.e...
Note that the monomer dipole moments or other aspects of electron density distribution are scarcely altered in the $DEL-reoptimized geometry, and the “lost” energy of nP→σ*IF stabilization is negligibly small (1.59 kcal/mol) at the reoptimized separation distance. From the results of such...