Calculating Natural Optical Activity of Molecules from First Principles

Area of Science:

• Computational chemistry
• Spectroscopy
• Molecular modeling

Background:

• First-principles computations of natural optical activity (OA) are crucial for chiroptical studies.
• These calculations aid in assigning absolute configurations and interpreting experimental data.
• Recent advancements have expanded the scope and accuracy of OA computations.

Purpose of the Study:

• To outline the methodology for computing OA from first principles.
• To review recent achievements (2010-2016) in various OA calculation techniques.
• To discuss computational models, methodological developments, and interpretation approaches for OA parameters.

Main Methods:

• Ab initio calculations for optical activity.
• Review of computational methods for optical rotation, electronic and vibrational circular dichroism, and Raman OA.
• Analysis of computational models and interpretation strategies.

Main Results:

• Methodology for OA computations is presented.
• Recent computational achievements in optical rotation and circular dichroism are reviewed.
• Applications in helicenes and chiral nanoparticles are highlighted.

Conclusions:

• First-principles OA computations are indispensable tools in chiroptical studies.
• Methodological advancements continue to improve the analysis and prediction of chiroptical phenomena.
• These computational methods are vital for understanding molecular chirality and its applications.