Comprehensive synthesis and characterization of a novel Fe–porphyrin complex: crystal structure, spectroscopic investigations, Hirshfeld surface analysis, and computational modeling (DFT, QTAIM-NCI/ELF)

In this work, we prepared the novel (η1-hydrogencarbonato) iron (II) picket-fence porphyrin with the formula [K (2,2,2-crypt)][FeII(TpivPP) (η1-HCO3)] (I) (where TpivPP is the (α,α,α,α-tetrakis (o-pivalamidophenyl) (porphinato) anion and (2,2,2-crypt) is cryptand-2,2,2). Complex I was characterized...

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出版年:	Frontiers in Chemistry
主要な著者:	Mondher Dhifet, Lelfia Guelmami, Khadija Zaki, Imen Zghab, Abdelouahid Sbai, Bouzid Gassoumi
フォーマット:	論文
言語:	英語
出版事項:	Frontiers Media S.A. 2025-09-01
主題:	iron(II)–porphyrin X-ray diffraction Fourier-transform infrared UV–visible density functional theory electron localization function–localized orbital locator
オンライン･アクセス:	https://www.frontiersin.org/articles/10.3389/fchem.2025.1666671/full