title: Time-dependent density functional response theory for electronic chiroptical properties of chiral molecules.
abstract: Methodology to calculate electronic chiroptical properties from time-dependent density functional theory (TDDFT) is outlined. Applications of TDDFT to computations of electronic circular dichroism, optical rotation, and optical rotatory dispersion are reviewed. Emphasis is put on publications from 2005 to 2010, but much of the older literature is also cited and discussed. The determination of the absolute configuration of chiral molecules by combined measurements and computations is an important application of TDDFT chiroptical methods and discussed in some detail. Raman optical activity (ROA) spectra are obtained from normal-mode derivatives of the optical rotation tensor and other linear response tensors. A few selected (ROA) benchmarks are reviewed.
authors.affiliation: Department of Chemistry, University at Buffalo State University of New York, New York, NY, USA. jochena@buffalo.edu
authors.forename: Jochen
authors.initials: J
authors.lastname: Autschbach
authors.forename: Lucia
authors.initials: L
authors.lastname: Nitsch-Velasquez
authors.forename: Mark
authors.initials: M
authors.lastname: Rudolph
mesh_terms: D002942:Circular Dichroism; D004583:Electrons; D008958:Models, Molecular; D015394:Molecular Structure; D009904:Optical Rotation; D009905:Optical Rotatory Dispersion; D011789:Quantum Theory; D013237:Stereoisomerism