Transition metal complexes of the form MBr2L2, where M ¼ Mn(II), Co(II) and Ni(II); L ¼ p-methylaniline,
were prepared and characterized by elemental and thermogravimetric analyses, magnetic moment
measurements, and UVevis, FT-IR and FT-Raman spectral studies. Geometries, spin-state energetics, and
vibrational spectra of the complexes were obtained at the B3LYP/def2-TZVP level. The present experimental
and theoretical data suggest 5-coordinate polymeric bromide bridged structure for the Mn
complex, distorted tetrahedral structure for the Co complex, and distorted octahedral coordination site
for the Ni complex. The experimental FT-IR and FT-Raman bands of the complexes were assigned based
on the computational results expressed in terms of internal coordinates with percent potential energy
distributions. The vibrational spectra suggest that the coordination occurs via nitrogen atom of pmethylaniline.
The thermal characteristics of the complexes indicate that their decompositions start
through p-methylaniline.