Ab initio calculations of titanium NMR chemical shifts including the use of effective core potential basis sets

Abstract

Ab initio calculations of titanium NMR chemical shieldings are reported for titanium tetrahalides using a range of all-electron basis sets and effective core potential basis sets. Absolute shieldings are shown to be very dependent on basis set but chemical shifts are well reproduced even for small and effective core potential basis sets. In particular the inverse halogen dependence is reproduced. Second-order calculations on titanium tetrafluoride give much lower shieldings that Hartree–Fock calculations in contrast to second-order calculations for main group elements.