A solid-state density functional theory investigation of the effect of metal substitution (Metal = Mn, Cd, Co) on the terahertz spectra of isomorphous molecular metal 5-(4-pyridyl)tetrazolato complexes

- The THz spectra of isomorphous metal 5-(4-pyridyl)tetrazolato complexes were compared.
- The structure and vibrational spectra were modeled using solid-state DFT methods.
- The mass and size of the central metal has a large effect on the vibrational modes.
- A mode was found that shifts to higher frequencies as the mass of the metal increases.