A theoretical study on the molecular structure and vibrational (FT-IR and Raman) spectra of cyano-bridged heteronuclear polymeric complex of triethylenetetramine

The cyano bridged complex of triethylenetetramine was characterized by FT-IR, Raman spectroscopy and X-ray single crystal diffraction analysis. The molecular geometry and vibrational frequencies of the complex in the ground state have been calculated by using B3LYP density functional method with LANL2DZ basis set. A good correlation was found via comparison of the experimental and theoretical vibrational frequencies of complex. The complex of the type [Zn(teta)Ni(μ-CN)2(CN)2]n has been studied in the 4000–250 cm−1 region and assignment of all the observed bands were made. The analysis of the FT-IR and Raman spectra indicates that there are some structure spectra correlations.

Graphical abstractIn this study, the structural parameters, vibrational wavenumbers and intensities of complex, [Zn(teta)Ni(μ-CN)2(CN)2]n, were determined at the DFT-B3LYP level with LANL2DZ basis set using the standard GAUSSIAN03 program package.Figure optionsDownload full-size imageDownload as PowerPoint slideHighlights► The FT-IR spectra of [Zn(teta)Ni(μ-CN)2(CN)2]n complex and teta ligand were studied. ► The vibrational frequencies were calculated for ligand and complex using B3LYP/LANL2DZ method. ► The TD-DFT calculation has been used for HOMO–LUMO analysis.