Sign in to download full-size image Fig. 6. (A) Evolution of the HOMO-LUMO gap (HLG) calculated by DFT (B3LYP level) as a function of oligomer size for 1D and 2D dimethyl-bridged triphenylamine structures. Reprinted with permission from Gutzler, R.; Perepichka, D. F. π-Electron Co...
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The idea behind utilising algorithmic chemistry to evaluate the efficacy of a corrosion inhibitor is to hunt for compounds with desirable characteristics and convert them into a statistically computed and computerised form. Graph theory and SAGE software present the energy of HOMO and LUMO, the Wiener...