Abstract
Cluster-based calculations of 125Te magnetic-shielding tensors demonstrate that inclusion of spin-orbit effects is necessary to obtain the best agreement of theoretical predictions with experiment. The spin-orbit contribution to shielding depends on the oxidation state and stereochemistry of the 125Te site. Comparison of the performance of various density functionals indicates that GGA functionals behave similarly to each other in predicting NMR magnetic shielding. The use of hybrid functionals improves the predictive ability on average for a large set of 125Te-containing materials. The amount of Hartree-Fock exchange affects the predicted parameters. Inclusion of larger Hartree-Fock exchange contributions in hybrid functionals results in larger slopes of the correlation between calculated magnetic-shielding and experimental chemical-shift principal components, by 10–15% from the ideal value.
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.
