Optimized molecular geometry, vibrational analysis, and Fe-O bond strength of Tris(α-cyanoacetylacetonate)iron(III):An experimental and theoretical study

Tris(alpha-cyanoacetylacetonate)iron(III), Fe(CNacac)(3), was synthesized and its molecular geometry, Raman, IR, and UV spectra were recorded and analyzed with the mentioned calculated spectra by using the B3LYP/6-311 ++ G(d,p) level and comparing with tris(acetylacetonate)iron(III), Fe(acac)(3), as parent molecule. A full assignment along to major contributes for of UV and vibrational experimental bands with their potential energy distribution (PED) of Fe(CNacac)(3), has been done. The calculated and experimental results, including molecular geometry, Atoms in Molecules (AIM), Natural bond orbital (NBO) analysis, vibration and UV-Vis spectra were shown the cyano substitution in alpha position, increases the resonance of chelating ring and increases the Fe-O bond strength of the mentioned molecule in comparison to that Fe(acac)(3). (C) 2021 Elsevier B.V. All rights reserved.