New Ferrocene-Based Metalloligand with Two Triazole Carboxamide Pendant Arms and Its Iron(II) Complex: Synthesis, Crystal Structure, Fe-57 Mossbauer Spectroscopy, Magnetic Properties and Theoretical Calculations

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989592%3A15310%2F22%3A73615230" target="_blank" >RIV/61989592:15310/22:73615230 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/00216305:26620/22:PU147322

Výsledek na webu

<a href="https://www.mdpi.com/2304-6740/10/11/199" target="_blank" >https://www.mdpi.com/2304-6740/10/11/199</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.3390/inorganics10110199" target="_blank" >10.3390/inorganics10110199</a>

Jazyk výsledku

angličtina

Název v původním jazyce

New Ferrocene-Based Metalloligand with Two Triazole Carboxamide Pendant Arms and Its Iron(II) Complex: Synthesis, Crystal Structure, Fe-57 Mossbauer Spectroscopy, Magnetic Properties and Theoretical Calculations

Popis výsledku v původním jazyce

The new ferrocene-based metalloligand bis (N-4-[3,5-di-(2-pyridyl)-1,2,4-triazoyl])ferrocene carboxamide (L) was prepared through derivatization of 1,1 &apos;-ferrocenedicarboxylic acid with 4-amino-3,5-di(pyridyl)-4H-1,2,4-triazole. The composition and purity of L in the solid state was determined with elemental analysis, FT-IR spectroscopy, and its crystal structure with single-crystal X-ray analysis, which revealed that the substituted cyclopentadienyl rings adopt the antiperiplanar conformation and the crystal structure of L is stabilized by O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds. The molecular properties of L in solution were investigated with NMR and UV-VIS spectroscopies, and cyclic voltammetry disclosed irreversible redox behavior providing one oxidation peak at E-1/2 = 1.133 V vs. SHE. Furthermore, the polymeric Fe-II complex {Fe(L)(C(CN)(3))(2)}(n) (1) was prepared and characterized with elemental analysis, FT-IR spectroscopy, Fe-57 Mossbauer spectroscopy, and magnetic measurements. The last two methods confirmed that a mixture of low- and high-spin species is present in 1; however, the spin crossover properties were absent. The presented study was also supported by theoretical calculations at the DFT/TD-DFT level of theory using TPSS and TPSSh functionals.

Název v anglickém jazyce

New Ferrocene-Based Metalloligand with Two Triazole Carboxamide Pendant Arms and Its Iron(II) Complex: Synthesis, Crystal Structure, Fe-57 Mossbauer Spectroscopy, Magnetic Properties and Theoretical Calculations

Popis výsledku anglicky

The new ferrocene-based metalloligand bis (N-4-[3,5-di-(2-pyridyl)-1,2,4-triazoyl])ferrocene carboxamide (L) was prepared through derivatization of 1,1 &apos;-ferrocenedicarboxylic acid with 4-amino-3,5-di(pyridyl)-4H-1,2,4-triazole. The composition and purity of L in the solid state was determined with elemental analysis, FT-IR spectroscopy, and its crystal structure with single-crystal X-ray analysis, which revealed that the substituted cyclopentadienyl rings adopt the antiperiplanar conformation and the crystal structure of L is stabilized by O-H center dot center dot center dot N and N-H center dot center dot center dot O hydrogen bonds. The molecular properties of L in solution were investigated with NMR and UV-VIS spectroscopies, and cyclic voltammetry disclosed irreversible redox behavior providing one oxidation peak at E-1/2 = 1.133 V vs. SHE. Furthermore, the polymeric Fe-II complex {Fe(L)(C(CN)(3))(2)}(n) (1) was prepared and characterized with elemental analysis, FT-IR spectroscopy, Fe-57 Mossbauer spectroscopy, and magnetic measurements. The last two methods confirmed that a mixture of low- and high-spin species is present in 1; however, the spin crossover properties were absent. The presented study was also supported by theoretical calculations at the DFT/TD-DFT level of theory using TPSS and TPSSh functionals.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

Výsledek vznikl pri realizaci vícero projektů. Více informací v záložce Projekty.

Návaznosti

P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Rok uplatnění

2022

Kód důvěrnosti údajů

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

Název periodika

Inorganics

ISSN

2304-6740

e-ISSN

2304-6740

Svazek periodika

10

Číslo periodika v rámci svazku

11

Stát vydavatele periodika

CH - Švýcarská konfederace

Počet stran výsledku

16

Strana od-do

"199-1"-"1-199-16"

Kód UT WoS článku

000884536400001

EID výsledku v databázi Scopus

2-s2.0-85141748683