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Updated: Mar 25, 2026

Atomic Scale Structural Studies of Macromolecular Assemblies by Solid-state Nuclear Magnetic Resonance Spectroscopy
Published on: September 17, 2017
Assignment of absolute stereostructures through quantum mechanics electronic and vibrational circular dichroism
Peng Dai1, Nan Jiang2, Ren-Xiang Tan1
1a State Key Laboratory of Pharmaceutical Biotechnology, Institute of Functional Biomolecules , Nanjing University , Nanjing 210093 , China.
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.
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