Normal vibrations and vibrational spectra of trithiocyanuric acid in its natural, deuterated, anionic and metal coordinated forms

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F22%3A73615209" target="_blank" >RIV/61989592:15310/22:73615209 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S0277538722001711" target="_blank" >https://www.sciencedirect.com/science/article/pii/S0277538722001711</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.poly.2022.115819" target="_blank" >10.1016/j.poly.2022.115819</a>

Result language
angličtina
Original language name
Normal vibrations and vibrational spectra of trithiocyanuric acid in its natural, deuterated, anionic and metal coordinated forms
Original language description
In this paper the spectroscopic properties of trithiocyanuric acid (ttcH(3)) 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 ttcH(3) acid to obtain ttc(3-) anion, causes wavenumbers shifts in the vibrational spectra the anion, which we are found. The characteristic symmetric nu(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 nu(Ni-N) stretching vibrations can be found at 881 and 506 cm(-1) at Raman spectrum and is coupling with nu(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.
Czech name
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Czech description
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Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10402 - Inorganic and nuclear chemistry

Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2022
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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