Predicting Ti-49 NMR Chemical Shift With New NMR-DKH Basis Set.

ABSTRACT: In the present study, a computational protocol for predicting the Ti-49 NMR chemical shift (δ⁴⁹Ti) was constructed with our NMR-DKH basis sets for all atoms, including titanium (Ti), which was developed in this work. Thus, computational protocols were proposed considering 55 different DFT functionals using nonrelativistic Hamiltonian. Besides, four-components (4c) calculations employing the relativistic modified Dirac-Kohn-Sham Hamiltonian at GIAO-4c-BLYP/dyall.VDZ level was also considered. In the best protocol, the structures of the 41 Ti(IV) complexes studied, which cover a wide range of δ⁴⁹Ti ranging from -1389 to +1325 ppm, were optimized at the BLYP/def2-SVP/IEF-PCM (UFF) level and the δ⁴⁹Ti was calculated at the GIAO-OLYP/NMR-DKH/IEF-PCM (UFF) level,

SUBMITTER: Gomes MGR 

PROVIDER: S-EPMC12580593 | biostudies-literature | 2025 Nov

REPOSITORIES: biostudies-literature