Exploring Chemical Space with Alchemical Derivatives: BN-Simultaneous Substitution Patterns in C₆₀

Area of Science:

• Computational Chemistry
• Theoretical Chemistry
• Materials Science

Background:

• Alchemical derivatives offer a cost-effective method for exploring chemical space.
• Conceptual DFT response functions enable energy estimations for molecular transmutants.

Purpose of the Study:

• To exploit computational advantages of alchemical derivatives in larger, 3D systems.
• To explore the complete Boron-Nitrogen (BN) substitution pattern in C60 derivatives.
• To compare successive and simultaneous substitution strategies.

Main Methods:

• Utilized alchemical derivatives and Conceptual DFT response functions.
• Performed a single reference calculation on C60 to explore BN substitution.
• Investigated both successive and simultaneous substitution approaches.

Main Results:

• Alchemical derivatives successfully applied to large 3D systems like C60.
• Successive and simultaneous substitution strategies yield identical results up to 13 substitutions.
• Simultaneous substitution is necessary for higher substitution levels, enabled by the algorithm's cost-efficiency.

Conclusions:

• The alchemical derivative method is efficient for exploring BN substitution patterns in fullerenes and graphene.
• The study provides chemical insight into gradual substitution and isomer energies.
• This approach significantly enhances the exploration of chemical space.