Тип публикации: статья из журнала

Год издания: 2024

Идентификатор DOI: 10.3390/molecules29163722

Ключевые слова: iron(III) porphyrin, Xrd, Ftir, dft, FMO, Hs

Аннотация: <jats:p>An Fe(III)-carbonato six-coordinate picket fence porphyrin complex with the formula [K(2,2,2-crypt)][FeIII(TpivPP)(CO3)]·C6H5Cl·3H2O (I) has been synthesized and characterized by UV-Vis and FT-IR spectra. The structure of (carbonato)(α,α,α,α-tetrakis(o-pivalamidophenyl)porphinato)ferrate(III) was also established by XRD. ThПоказать полностьюe iron atom is hexa-coordinated by the four nitrogen atoms of the pyrrol rings and the two oxygen atoms of the CO32− group. Complex I, characterized as a ferric high-spin complex (S = 5/2), presented higher Fe-Np (2.105(6) Å) and Fe-PC (0.654(2) Å) distances. Both X-ray molecular structure and Hirshfeld surface analysis results show that the crystal packing of I is made by C-H⋯O and C-H⋯Cg weak intermolecular hydrogen interactions involving neighboring [FeIII(TpivPP)(CO3)]− ion complexes. Computational studies were carried out at DFT/B3LYP-D3/LanL2DZ to investigate the HOMO and LUMO molecular frontier orbitals and the reactivity within the studied compound. The stability of compound I was investigated by analyzing both intra- and inter-molecular interactions using the 2D and 3DHirshfeld surface (HS) analyses. Additionally, the frontier molecular orbital (FMO) calculations and the molecular electronic potential (MEP) analyses were conducted to determine the electron localizations, electrophilic, and nucleophilic regions, as well as charge transfer (ECT) within the studied system.</jats:p>

Журнал: Molecules

Выпуск журнала: Т. 29, № 16

Номера страниц: 3722

ISSN журнала: 14203049

Издатель: MDPI

• Dhifet Mondher (Faculty of Sciences of Gafsa, University of Gafsa, Sidi Ahmed Zarrouk, Gafsa 2112, Tunisia)
• Gassoumi Bouzid (Laboratory of Advanced Materials and Interfaces (LIMA), Faculty of Science of Monastir, University of Monastir, Avenue of Environnment, Monastir 5000, Tunisia)
• Lutoshkin Maxim A. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodokst, 50/24, 660036 Krasnoyarsk, Russia)
• Kazachenko Anna S. (Institute of Non-Ferrous Metals, Siberian Federal University, pr. Svobodny, 79, 660041 Krasnoyarsk, Russia)
• Kazachenko Aleksandr S. (Institute of Chemistry and Chemical Technology, Krasnoyarsk Scientific Center, Siberian Branch, Russian Academy of Sciences, Akademgorodokst, 50/24, 660036 Krasnoyarsk, Russia)
• Al-Dossary Omar (Department of Physics and Astronomy, College of Science, King Saud University, P.O. Box 2455, Riyadh 11451, Saudi Arabia)
• Issaoui Noureddine (Higher Institute of Computer Sciences and Mathematics of Monastir, University of Monastir, Monastir 5000, Tunisia)
• Nasri Habib (Laboratory of Physical Chemistry of Materials (LR01ES19), Faculty of Sciences of Monastir, University of Monastir, Avenue of the Environment, Monastir 5019, Tunisia)

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