Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules

J. Autschbach, S. Patchkovskii, T. Ziegler, S.J.A. van Gisbergen, E.J. Baerends

Research output: Contribution to JournalArticleAcademicpeer-review

332 Downloads (Pure)

Abstract

An report on the implementation for the computation of optical rotations within the Amsterdam Density Functional program package was presented. The code was based on time-dependent density functional response theory. Optical rotations of small to medium sized organic molecules were calculated. It was demonstrated that density functional computations could be employed to assist with the solution of stereochemical problems where the specific rotaions of the species were not small and the structures were not rigid. The results obtained using nonhybrid functionals were comparable with the B3LYP hybrid functionals.
Original languageEnglish
Pages (from-to)581-592
JournalJournal of Chemical Physics
Volume117
Issue number2
DOIs
Publication statusPublished - 2002

Fingerprint

Dive into the research topics of 'Chiroptical properties from time-dependent density functional theory. II. Optical rotations of small to medium sized organic molecules'. Together they form a unique fingerprint.

Cite this