Journal article

Publication year: 2005

Pages: 1368-1369

Journal: Journal of the American Chemical Society

Volume number: 127

Issue number: 5

ISSN: 0002-7863

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

Publisher: 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 Citation style: 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 Citation style: 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