title: 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.
authors.affiliation: a State Key Laboratory of Pharmaceutical Biotechnology, Institute of Functional Biomolecules , Nanjing University , Nanjing 210093 , China.
authors.forename: Peng
authors.initials: P
authors.lastname: Dai
authors.affiliation: b School of Pharmacy , Nanjing University , Nanjing 210029 , China.
authors.forename: Nan
authors.initials: N
authors.lastname: Jiang
authors.affiliation: a State Key Laboratory of Pharmaceutical Biotechnology, Institute of Functional Biomolecules , Nanjing University , Nanjing 210093 , China.
authors.forename: Ren-Xiang
authors.initials: RX
authors.lastname: Tan
mesh_terms: D001688:Biological Products / Q000737:chemistry*; D002942:Circular Dichroism; D008956:Models, Chemical; D008968:Molecular Conformation; D015394:Molecular Structure; D013237:Stereoisomerism
chemical_list: D001688:Biological Products
keywords: Absolute configuration; chirality; electronic circular dichroism; natural product; quantum mechanics calculation; vibrational circular dichroism