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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

The result's identifiers

  • Result code in 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>

  • Alternative codes found

    RIV/00216305:26620/22:PU147322

  • Result on the web

    <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>

Alternative languages

  • Result language

    angličtina

  • Original language name

    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

  • Original language description

    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.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    10402 - Inorganic and nuclear chemistry

Result continuities

  • Project

    Result was created during the realization of more than one project. More information in the Projects tab.

  • Continuities

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

Others

  • Publication year

    2022

  • Confidentiality

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

Data specific for result type

  • Name of the periodical

    Inorganics

  • ISSN

    2304-6740

  • e-ISSN

    2304-6740

  • Volume of the periodical

    10

  • Issue of the periodical within the volume

    11

  • Country of publishing house

    CH - SWITZERLAND

  • Number of pages

    16

  • Pages from-to

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

  • UT code for WoS article

    000884536400001

  • EID of the result in the Scopus database

    2-s2.0-85141748683