Normal vibrations and vibrational spectra of trithiocyanuric acid in its natural, deuterated, anionic and metal coordinated forms. (1st July 2022)

• Record Type: Journal Article
• Authors: Drożdżewski, Piotr; Malik, Magdalena; Kopel, Pavel; Bieńko, Dariusz C.
• Is Part Of: Polyhedron. Volume 220(2022)
• Publication Date: 2022-07-01
• Subjects: Trithiocyanuric acid (ttcH3) -- FT-IR and Raman spectra -- DFT computation -- Trinuclear nickel(II) complex; Chemistry, Inorganic -- Periodicals; Chimie inorganique -- Périodiques; Organometaalverbindingen; Anorganische chemie; 546.05
• DOI: 10.1016/j.poly.2022.115819
• Languages: English
• ISSNs: 0277-5387

Abstract

Graphical abstract: The spectroscopic properties of trithiocyanuric acid in natural, anionic and deutered forms they are discussed by using the FT-IR and Raman spectroscopy. Besides, the trinuclear nickel(II) complex with anionic ligand ttc 3- was synthesized and the band assignments were performed supported by computational results and with comparison to the previous discussed ttc 3- . Abstract: In this paper the spectroscopic properties of trithiocyanuric acid (ttcH3 ) in three forms: natural, anionic and deutered they are discussed using the FT-IR and Raman spectroscopy. The trinuclear nickel(II) complex with anionic, hexadentate ligand: ttc 3- has been synthesized and the band assignments have been performed supported by computational results and with comparison to the previous discussed ttc 3- anion. The neutralization of ttcH3 acid to obtain ttc 3- anion, causes wavenumbers shifts in the vibrational spectra the anion, which we are found. The characteristic symmetric ν(Ni–S) stretching vibrations generate a band at 157 cm −1 (calc. 140 cm −1 ) in the FT-IR spectrum of Ni complex. The second one band assigned to ν(Ni–N) stretching vibrations can be found at 881 and 506 cm −1 at Raman spectrum and is coupling with ν(CS) stretching vibrations. All discussed experimental data are supported by DFT calculations and PED (Potential Energy Distribution) analysis. The performed spectral analyzes prove that the interpretation of the spectra based only on the literature data of a ligand form other than in the obtained complex may result in an incorrect assignment.