Exploring Chemical Space with the Alchemical Derivatives

Area of Science:

• Computational Chemistry
• Quantum Chemistry

Background:

• Alchemical methods offer novel approaches to chemical property prediction.
• Understanding transmutation stability is crucial for exploring chemical space.

Purpose of the Study:

• To verify the utility of alchemical derivatives in predicting chemical properties.
• To investigate the stability of transmutation products.
• To explore chemical space using illustrative transmutation examples.

Main Methods:

• Utilized alchemical derivatives for property prediction.
• Investigated transmutation of nuclear charge at atomic sites.
• Analyzed basis set influence on prediction accuracy.
• Employed second-order Taylor expansion for alchemical deprotonation energy.

Main Results:

• Alchemical deprotonation energy correlates well with vertical deprotonation energy.
• The method serves as a preliminary indicator for experimental deprotonation energy.
• Calculations on BN derivatives of benzene and pyrene demonstrate method's potential.

Conclusions:

• Alchemical derivatives are useful for predicting chemical properties.
• The method shows significant potential for efficient and accurate chemical space exploration.
• Transmutation analysis provides insights into molecular stability and properties.