Publication detail

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

ANTAL, P. NEMEC, I. PECHOUŠEK, J. HERCHEL, R.

Original Title

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

Type

journal article in Web of Science

Language

English

Original Abstract

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 '-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.

Keywords

metalloligand; abpt; ferrocene; iron(II) complex; Mossbauer spectroscopy; magnetic properties; DFT calculations

Authors

ANTAL, P.; NEMEC, I.; PECHOUŠEK, J.; HERCHEL, R.

Released

27. 11. 2022

Publisher

MDPI

Location

BASEL

ISBN

2304-6740

Periodical

Inorganics

Year of study

10

Number

11

State

Swiss Confederation

Pages count

16

URL

https://www.mdpi.com/2304-6740/10/11/199

BibTex

@article{BUT182366,
  author="Peter {Antal} and Ivan {Nemec} and Jiří {Pechoušek} and Radovan {Herchel}",
  title="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",
  journal="Inorganics",
  year="2022",
  volume="10",
  number="11",
  pages="16",
  doi="10.3390/inorganics10110199",
  issn="2304-6740",
  url="https://www.mdpi.com/2304-6740/10/11/199"
}