Insights on selenium and tellurium diaryldichalcogenides: A benchmark DFT study

Area of Science:

• Organometallic Chemistry
• Computational Chemistry
• Medicinal Chemistry

Background:

• Selenium and tellurium diaryl dichalcogenides show promise as eco-friendly oxidants and potential pharmaceutical agents.
• Their antioxidant properties make them appealing for drug development.
• Accurate computational methods are needed to study these compounds.

Purpose of the Study:

• To establish optimal density functional theory (DFT) methods for describing the molecular and electronic structure of selenium-based diaryl dichalcogenides.
• To analyze structural features and energetics, including chalcogen-chalcogen bond strength.
• To provide insights for quantum mechanics-based reactivity studies and drug design.

Main Methods:

• Benchmark study using various density functional theory (DFT) methods.
• Analysis of molecular and electronic structure.
• Evaluation of energetic properties, focusing on chalcogen-chalcogen bond strength.

Main Results:

• Identification of optimal DFT methods for accurate structural and energetic descriptions.
• Detailed discussion of structural features like phenyl ring orientation.
• Quantification of chalcogen-chalcogen bond strengths.

Conclusions:

• The established DFT methods provide a reliable foundation for future research.
• Insights gained will facilitate the quantum mechanical investigation of reactivity.
• This work aids in the rational drug design of selenium and tellurium compounds for pharmaceutical applications.