LAUSR

Abstract The present work reports the detailed molecular, structural and spectral studies including DFT, FTIR, FT-Raman, NMR, UV Vis. spectrum of a bimetallic salt, [Ni(L)][CoCl 4 ] where L = 3,7- bis (2-aminoethyl)-1,3,5,7-tetraazabicyclo(3.3.1)nonane using DFT/TD-DFT calculations, FTIR, FT-Raman, NMR and UV Vis. spectra. The bimetallic salt, [Ni(L)][CoCl 4 ] was found to crystallize in the space group P1 with unit cell dimensions a = 7.1740(15), b = 8.1583(16) and c = 8.3102(16) A as reported elsewhere. The molecular structure, IR and NMR ( 13 C and 1 H) spectra of the bimetallic salt were interpreted by comparing the experimental results with the theoretical one using B3LYP/6–31G(d,p) calculations. The vibrational bands appearing in the FTIR and FT-Raman are assigned using animated modes. Molecular properties like HOMO–LUMO analysis, non-linear optical properties, atomic charges and thermodynamic properties have also been studied at the same level of theory. The theoretical results are found in good correlation with the experimental data. Moreover, the Hirshfeld analysis was carried out to ascertain the secondary interactions and associated 2D fingerprint plots.