Theoretical calculations of the nuclear magnetic shielding tensors and analysis of the 13C NMR spectra of the tricyano(terpyridine)ruthenate(II) complex

The 13C NMR spectrum of the [Ru(CN)3(terpyridine)]− complex has been fully assigned based on DEPT 135 and (1H×13C) HETCOR and HMBC measurements. The spectrum has been successfully reproduced from the theoretical calculations of the nuclear magnetic shielding tensors, using the continuous set of gauge transformations method, after the SCF geometry optimization of the complex.