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

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

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

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

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

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2022

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

POLYHEDRON

ISSN

0277-5387

e-ISSN

1873-3719

Svazek periodika

220

Číslo periodika v rámci svazku

JUL

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

6

Strana od-do

"115819-1"-"115819-6"

Kód UT WoS článku

000796916700002

EID výsledku v databázi Scopus

2-s2.0-85127827076