Journalartikel

Jahr der Veröffentlichung: 2005

Seiten: 1368-1369

Zeitschrift: Journal of the American Chemical Society

Bandnummer: 127

Heftnummer: 5

ISSN: 0002-7863

DOI Link: https://doi.org/10.1021/ja042787p

Verlag: American Chemical Society

Abstract: 

Optical rotation, the angle through which plane-polarized light rotates
when passed through an enantiomerically pure medium, plays a vital role
in the determination of the absolute configurations of chiral molecules
such as natural products. We describe new quantum mechanical methodology
designed to assist in this endeavor by providing high-accuracy
computational optical rotatory dispersion data for matching to
experimental results. Comparison between theory and experiment for the
rigid, helical molecule trispiro[2.0.0.2.1.1]nonane [also known as (P)-(+)-[4]triangulane],
recently synthesized with enantiomeric purity, shows that the coupled
cluster quantum chemical model provides superb agreement for optical
rotation across a wide range of wavelengths (589−365 nm), with errors
averaging only 1%.

Harvard-Zitierstil: Crawford, T., Owens, L., Tam, M., Schreiner, P. and Koch, H. (2005) Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane, Journal of the American Chemical Society, 127(5), pp. 1368-1369. https://doi.org/10.1021/ja042787p

APA-Zitierstil: Crawford, T., Owens, L., Tam, M., Schreiner, P., & Koch, H. (2005). Ab initio calculation of optical rotation in (P)-(+)-[4]triangulane. Journal of the American Chemical Society. 127(5), 1368-1369. https://doi.org/10.1021/ja042787p