Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism calculations

Abstract

Elucidation of absolute configuration of chiral molecules including structurally complex natural products remains a challenging problem in organic chemistry. A reliable method for assigning the absolute stereostructure is to combine the experimental circular dichroism (CD) techniques such as electronic and vibrational CD (ECD and VCD), with quantum mechanics (QM) ECD and VCD calculations. The traditional QM methods as well as their continuing developments make them more applicable with accuracy. Taking some chiral natural products with diverse conformations as examples, this review describes the basic concepts and new developments of QM approaches for ECD and VCD calculations in solution and solid states.

Keywords:

• Absolute configuration
• chirality
• natural product
• electronic circular dichroism
• vibrational circular dichroism
• quantum mechanics calculation

Acknowledgments

We apologize to those whose relevant investigations failed to be highlighted owing to page space limitations.