Abstract
A study of calculated 13C NMR chemical shifts in vinyl cations is presented. The sensitivity of predicted isotropic shifts to correlation, basis set and geometry effects is explored. In order to obtain accurate estimates that are reasonably well converged with respect to further improvements in theory, it appears that the CCSD(T) method must be used with a basis of triple-zeta plus polarization quality on the carbon atoms. Second-order many-body perturbation theory performs adequately for all carbons except for that bearing the formal positive charge, while the self-consistent field approximation cannot be relied upon to predict even the correct qualitative ordering in the spectrum. Various extrapolation schemes that assume an approximate additivity of basis set and correlation effects are also explored.
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.
