Frontier-Orbital and Electrostatic-Potential Analysis of a Candidate Compound
Graphical abstract
Summary
Geometry optimisation with HOMO, LUMO and electrostatic-potential mapping describes donor/acceptor regions and reactivity clues. 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
Results
This figure presents the principal structures and trends in “Results” and connects them to the case-level ranking and result interpretation.
Full case PDF
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