A Comprehensive Benchmark Database of Per- and Polyfluoroalkyl Substance Properties from Quantum Mechanical Methods.

Area of Science:

• Environmental Chemistry
• Computational Chemistry
• Materials Science

Background:

• Per- and polyfluoroalkyl substances (PFAS) present significant challenges for accurate quantum mechanical (QM) modeling.
• Their complex electronic structures, vast chemical diversity, and scarcity of experimental validation data hinder predictive capabilities.

Purpose of the Study:

• To establish a comprehensive benchmarking database for evaluating various QM methods applied to PFAS.
• To provide validated data for thermal and electronic properties of PFAS compounds.
• To facilitate the development of improved computational models for PFAS analysis.

Main Methods:

• Construction of a database containing thermal properties (bond dissociation energies) and electronic properties (dipole moments, electron affinities, ionization potentials) for a wide range of PFAS.
• Validation of QM method performance against available experimental data and high-level theoretical calculations.
• Release of the database on GitHub as an open and extensible resource (PFAS_Database).

Main Results:

• The database provides a systematic evaluation of QM method performance across diverse PFAS properties.
• Benchmarking data highlights the strengths and weaknesses of different QM approaches for PFAS.
• The open-source PFAS_Database serves as a crucial resource for the scientific community.

Conclusions:

• The developed PFAS_Database offers a foundation for selecting appropriate QM methods for PFAS research.
• This resource supports the advancement of reliable PFAS modeling and the development of effective remediation strategies.
• The database's open and extensible nature ensures its continued relevance and growth with new PFAS and methods.