Electronic-Structure Analysis with ESP and HOMO–LUMO Descriptors
Graphical abstract
Summary
Electrostatic potential, frontier-orbital localisation and relative gaps are compared under explicit charge, protonation, conformation and solvent assumptions. The graphical abstract combines electronic structure, electrostatic distribution and energetic features of the candidate system. The results provide clear leads for reactivity comparison, interaction interpretation and molecular optimisation. The result-focused presentation supports efficient review of the main evidence and research priorities.
Computational results
3 Graphs and Notes
Figure 1 Three molecules at the molecular surface at pH 7. Chart 1 Three molecules have a molecular surface static electricity at pH 7. ESP is mapped at electron density ρ = 0.001 a.u., where red is negative, blue is positive, and white is near zero. (a) Compound A (net charge -1); (b) Compaund C (neutral); (c) Compuund B (net voltage +1). Because of the difference in net charge of the three, each panel uses its own color range. Calculation level: B3LYP-D3 ((BJ)/6-311+G(d,p)/SMD(water) single point
This figure presents the principal structures and trends in “Graphs and Notes” and connects them to the case-level ranking and result interpretation.
Full case PDF
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