Abstract
Taking as examples a series of oxiranes, oxetanes, and oxathietanes with different substituents, we study in a systematic way the role that the latter play on the optical rotation of the molecules. For this, we use time-dependent density functional theory together with a hierarchy of Dunning's basis sets. The B3LYP and CAM-B3LYP exchange-correlation functionals are employed. We select results obtained with the CAM-B3LYP functional and the daug-cc-pVTZ basis set as our reference values. Additionally, specific rotation in all systems is calculated with the ORP basis set, specifically designed to carry out optical rotation calculations. The present study shows its good performance in CAM-B3LYP estimations of this property, providing results close to the reference values. The proper choice of the exchange-correlation functional proves to be much more important than that of the basis set. Considering the effect of the substituents, some of the presently investigated molecules show a behavior in line with earlier findings; however we have also found systems that do not match the conclusions previously available in the literature.
Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
