Geometry optimized structures of all doped benzene derivatives and all anionic (singly charged) B-doped intermediates. The inset shows the color coding. Corresponding cationic intermediates can be obtained by exchanging B with N and with .
Example of the employed procedure to predict changes in HOMO eigenvalues due to doping: (i) obtain from the self-consistent field KS-DFT calculation for ; (ii) perform a finite difference calculation of the molecular Fukui function according to Eq. (8) at each nuclear site . The green isosurface illustrates the spatial distribution of the molecular Fukui function for a cutoff value of at which the site is dissected; and (iii) calculate the predicted after doping according to Eq. (9).
Correlation between predicted HOMO eigenvalues from Eq. (9) with actually computed values. (a) anionic B-doped intermediates ; (b) cationic N-doped intermediates .
Pathways of the steepest descent algorithm for minimizing : via N-doped cationic intermediates (squares); via B-doped anionic intermediates (diamonds). Circles show the globally minimal path for actually calculated values.
HOMO eigenvalues in eV for all the isoelectronic mutants as defined in Fig. 1. Each column contains all the structural isomers for a given stoichiometry and charge as defined by the label .
Article metrics loading...
Full text loading...