Theoretical calculations of a compound formed by Fe+3 and tris(catechol)

• Published in: Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy Molecular and biomolecular spectroscopy, 2015-10, Vol.149, p.592-599
• Main Authors: Kara, İzzet, Kara, Yeşim, Öztürk Kiraz, Aslı, Mammadov, Ramazan
• Format: Article
• Language: English
• Subjects: Catechol; DFT; HOMO–LUMO; NBO; Phenolic compounds
• ISSN: 1386-1425
• DOI: 10.1016/j.saa.2015.04.058

[Display omitted] •Geometric parameters (average bond lengths and angles) were calculated at B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) levels.•Calculated HOMO–LUMO energy gap is between 0.9 and 1.01eV at B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) levels.•The compound has been characterized by IR, 1H and 13C NMR spectroscopy.•Thermal properties of the compound were reported by using B3LYP/6-311++G(d,p) basis set.•NBO analysis indicated that the larger delocalization is between LP(C3) and π∗ (C4–O11). Phenolic compounds generally have special smell, easily soluble in water, organic solvents (alcohols, esters, chloroform, ethyl acetate), in aqueous solutions of bases, colorless or colorful, crystalline and amorphous materials. Phenols form colorful complexes when they form compounds with heavy metals. In this study, the structural properties of a compound formed by catechol and Fe+3 are investigated theoretically. The electronic and thermodynamic properties of the complex were also investigated in gas phase and organic solvents at B3LYP/6-31+G(d,p) and B3LYP/6-311++G(d,p) basis set. The formation of Fe–tris(catechol) complex compound is exothermic, and it is difficult to obtain the complex as the temperature increases. The observed and calculated FT-IR and geometric parameters spectra are in good agreement with empirical.