title: Theoretical (in B3LYP/6-3111++G** level), spectroscopic (FT-IR, FT-Raman) and thermogravimetric studies of gentisic acid and sodium, copper(II) and cadmium(II) gentisates.
abstract: The DFT calculations (B3LYP method with 6-311++G(d,p) mixed with LanL2DZ for transition metals basis sets) for different conformers of 2,5-dihydroxybenzoic acid (gentisic acid), sodium 2,5-dihydroxybenzoate (gentisate) and copper(II) and cadmium(II) gentisates were done. The proposed hydrated structures of transition metal complexes were based on the results of experimental findings. The theoretical geometrical parameters and atomic charge distribution were discussed. Moreover Na, Cu(II) and Cd(II) gentisates were synthesized and the composition of obtained compounds was revealed by means of elemental and thermogravimetric analyses. The FT-IR and FT-Raman spectra of gentisic acid and gentisates were registered and the effect of metals on the electronic charge distribution of ligand was discussed.
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland. Electronic address: e.regulska@pb.edu.pl.
authors.forename: E
authors.initials: E
authors.lastname: Regulska
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland.
authors.forename: M
authors.initials: M
authors.lastname: Kalinowska
authors.affiliation: Institute of Chemistry, University of Bialystok, Hurtowa 1, 15-399 Bialystok, Poland.
authors.forename: S
authors.initials: S
authors.lastname: Wojtulewski
authors.affiliation: Institut des Sciences et Techniques, Université de Valenciennes et du Hainaut-Cambrésis, France.
authors.forename: A
authors.initials: A
authors.lastname: Korczak
authors.affiliation: Department of General and Coordination Chemistry, Faculty of Chemistry UMCS, Sq. Maria Curie-Skłodowska 2, Lublin, Poland.
authors.forename: J
authors.initials: J
authors.lastname: Sienkiewicz-Gromiuk
authors.affiliation: Department of General and Coordination Chemistry, Faculty of Chemistry UMCS, Sq. Maria Curie-Skłodowska 2, Lublin, Poland.
authors.forename: Z
authors.initials: Z
authors.lastname: Rzączyńska
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland.
authors.forename: R
authors.initials: R
authors.lastname: Swisłocka
authors.affiliation: Division of Chemistry, Bialystok University of Technology, Zamenhofa 29, 15-435 Bialystok, Poland.
authors.forename: W
authors.initials: W
authors.lastname: Lewandowski
mesh_terms: D002104:Cadmium / Q000737:chemistry*; D002152:Calorimetry, Differential Scanning; D003300:Copper / Q000737:chemistry*; D003460:Crystallization; D005841:Gentisates / Q000138:chemical synthesis / Q000737:chemistry*; D008958:Models, Molecular; D008968:Molecular Conformation; D011789:Quantum Theory; D012964:Sodium / Q000737:chemistry*; D017550:Spectroscopy, Fourier Transform Infrared; D013059:Spectrum Analysis, Raman; D013818:Thermogravimetry
chemical_list: D005841:Gentisates; D002104:Cadmium; D003300:Copper; D012964:Sodium; C010925:2,5-dihydroxybenzoic acid
keywords: 2,5-Dihydroxybenzoic acid; DFT calculations; FT-IR; FT-Raman; Gentisic acid; Metal 2,5-dihydroxybenzoate