Jump to main content
Jump to site search

Issue 24, 2016
Previous Article Next Article

New basis set for the prediction of the specific rotation in flexible biological molecules

Author affiliations

Abstract

Using a novel method based on increasingly accurate calculations, we obtain the main conformers of a set of flexible molecules. We then employ the recently developed ORP basis set for calculating the specific rotation of the found set carried out at the TD-DFT level of theory. The results are compared to those obtained with the (d-)aug-cc-pVXZ (X = D, T and Q) basis sets of Dunning et al. The ORP values are in good overall agreement with the aug-cc-pVTZ results making the ORP a good basis set for routine TD-DFT optical rotation calculations of conformationally flexible molecules. The results presented for the investigated chiral azido alcohols are to our knowledge the first estimations of their specific rotations.

Graphical abstract: New basis set for the prediction of the specific rotation in flexible biological molecules

Back to tab navigation

Supplementary files

Article information


Submitted
29 Sep 2015
Accepted
15 Jan 2016
First published
01 Feb 2016

RSC Adv., 2016,6, 19897-19902
Article type
Paper

New basis set for the prediction of the specific rotation in flexible biological molecules

A. Baranowska-Łączkowska, K. Z. Łączkowski, C. Henriksen, B. Fernández, M. Kozak and S. Zielińska, RSC Adv., 2016, 6, 19897
DOI: 10.1039/C5RA20186A

Social activity

Search articles by author

Spotlight

Advertisements