title: Theoretical calculations of a compound formed by Fe(+3) and tris(catechol).
abstract: 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.
authors.affiliation: Department of Science Education, Faculty of Education, Pamukkale University, Kinikli, 20070 Denizli, Turkey. Electronic address: ikara@pau.edu.tr.
authors.forename: İzzet
authors.initials: İ
authors.lastname: Kara
authors.affiliation: Department of Biology, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors.forename: Yeşim
authors.initials: Y
authors.lastname: Kara
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors.forename: Aslı
authors.initials: A
authors.lastname: Öztürk Kiraz
authors.affiliation: Department of Physics, Faculty of Arts and Sciences, Pamukkale University, Kinikli, 20017 Denizli, Turkey.
authors.forename: Ramazan
authors.initials: R
authors.lastname: Mammadov
mesh_terms: D002396:Catechols / Q000737:chemistry*; D004583:Electrons; D019277:Entropy; D007501:Iron / Q000737:chemistry*; D009682:Magnetic Resonance Spectroscopy; D008958:Models, Molecular; D008968:Molecular Conformation; D017550:Spectroscopy, Fourier Transform Infrared; D013816:Thermodynamics; D014732:Vibration
chemical_list: D002396:Catechols; D007501:Iron; C034221:catechol
keywords: Catechol; DFT; HOMO–LUMO; NBO; Phenolic compounds