Abstract
Theoretical calculations at the B3LYP-D3(BJ)/6–311++G(d,p) level of a series of 35 neutral pyrazolidines and 3 protonated derivatives have been carried out for different conformers generated using the CREST program. Seven optimized geometries were compared with X-ray determined structures and their 1H and 13C GIAO calculated chemical shifts with experimental results. The remaining pyrazolidines were compared with the available NMR information. The core of the present paper is the use of the pseudorotational wheel of Cremer and Pople to discuss the experimental and calculated conformation of the five-membered ring.
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.
