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

Angelika Baranowska-Łaczkowska, Krzysztof Z. Łaczkowski Z. Łaczkowski, Christian Henriksen, Berta Fernandez, Marta Kozak, Sylwia Zielinska

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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.
Original languageEnglish
JournalRSC Advances
Volume6
Issue number24
Pages (from-to)19897-19902
ISSN2046-2069
DOIs
Publication statusPublished - 2016

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