Pentafluoroorthotellurate Uncovered: Theoretical Perspectives on an Extremely Electronegative Group

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: Jan. 3, 2025

The pentafluoroorthotellurate group (−OTeF5, teflate) exhibits high electron-withdrawing properties. Indeed, it is often used as a bulky substitute for fluoride due to its chemical stability and larger size, which reduces tendency act bridging ligand. These characteristics make valuable ligand in synthetic chemistry, facilitating the preparation of molecular structures analogous polymeric fluoride-based compounds. In this study, we explore electronic structure teflate by using advanced Quantum Chemical Topology (QCT) methods better understand bonding nature compare electronegativity with that halogens. For that, examine XOTeF5 systems (X = F, Cl, Br, I) decompose X–OTeF5 interactions into classical (ionic) exchange-correlation (covalent) contributions interacting quantum atoms (IQA) energy decomposition scheme. We also conduct detailed analysis electron distribution utilizing statistical framework functions (EDFs) localization function (ELF), density, reduced density gradient scalar functions, well delocalization indices QTAIM charges. results show properties are comparable those fluorine, albeit slightly lower. Moreover, internal primarily ionic. Additionally, −OTeF5 other O-donor groups, demonstrating within OEF5 (E S, Se, Te) nearly identical, these groups higher than OCF3, OC(CF3)3, OC6F5.

Language: Английский

Luminescent Tetrahedral Manganese(II) Pentaphluorophenolate Complex as a Highly Sensitive Molecular Thermometer

Inorganic Chemistry, Journal Year: 2025, Volume and Issue: unknown

Published: April 16, 2025

A mononuclear tetrahedral manganese complex containing all O-donor ligands has been prepared under mild conditions starting from a dialkylcarbamato manganese(II) precursor. Manganese(II) N,N-dibutylcarbamate [Mn(O2CNBu2)2]n, 1, can be conveniently by extraction deoxygenated water solution of sulfate using CO2-saturated toluene dibutylamine. Access to the N,N-dibenzylcarbamato [Mn(O2CNBz2)2]n, 2, occurs through metathesis reaction with dibenzylamine and carbon dioxide. By 2 pentafluorophenol, an almost quantitative affords [Bz2NH2]2[Mn(OC6F5)4], 3, that crystallographically characterized single-crystal X-ray diffraction. Compound 3 exhibits absorption emission spectral features characteristic Mn2+ ions in coordination environment. Upon cooling, intensity was observed increase approximately two orders magnitude. The excited-state lifetimes exhibited significant temperature dependence, ranging 12.7 ms at 80 K 10 μs 290 K. temperature-dependent trends both showed nearly identical profiles. As result, compound functions as dual-mode highly sensitive luminescent molecular thermometer, maximum relative thermal sensitivity (Sr) 7.4% K-1 220 Sr >1 over range 170-270 distinctive feature is its capacity yield equivalent thermometers (LMT) either or lifetime, thus enhancing versatility sensing applications.

Language: Английский

Deciphering Pyramidanes: A Quantum Chemical Topology Approach

ChemPhysChem, Journal Year: 2024, Volume and Issue: 25(22)

Published: July 23, 2024

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Language: Английский