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Charge-transfer interaction of aspartame and neotame with several π-acceptors: Stoichiometric data.

ABSTRACT: This data article is related to a research paper entitled ``Correlations between spectroscopic data for charge-transfer complexes of two artificial sweeteners, aspartame and neotame, generated with several π-acceptors'' [J. Mol. Liq. 333 (2021) 115904] [1]. Herein we present stoichiometric data of charge-transfer (CT) complexes generated from the interaction between aspartame and neotame with three π-acceptors in methanol solvent at room temperature. The investigated π-acceptors were picric acid (PA), chloranilic acid (CA), and 2,3-dichloro-5,6-dicyano-p-benzoquinone (DDQ), where the methods used to determine the stoichiometry of the CT interaction were the spectrophotometric titration method and the Job's continuous variation method.

SUBMITTER: Adam AMA

PROVIDER: S-EPMC8120938 | biostudies-literature |

REPOSITORIES: biostudies-literature

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Project description:Achieving a molecular-level understanding of how the structures and compositions of metal-organic frameworks (MOFs) influence their charge carrier concentration and charge transport mechanism-the two key parameters of electrical conductivity-is essential for the successful development of electrically conducting MOFs, which have recently emerged as one of the most coveted functional materials due to their diverse potential applications in advanced electronics and energy technologies. Herein, we have constructed four new alkali metal (Na, K, Rb, and Cs) frameworks based on an electron-rich tetrathiafulvalene tetracarboxylate (TTFTC) ligand, which formed continuous π-stacks, albeit with different π-π-stacking and S⋯S distances (d π-π and d S⋯S). These MOFs also contained different amounts of aerobically oxidized TTFTC˙+ radical cations that were quantified by electron spin resonance (ESR) spectroscopy. Density functional theory calculations and diffuse reflectance spectroscopy demonstrated that depending on the π-π-interaction and TTFTC˙+ population, these MOFs enjoyed varying degrees of TTFTC/TTFTC˙+ intervalence charge transfer (IVCT) interactions, which commensurately affected their electronic and optical band gaps and electrical conductivity. Having the shortest d π-π (3.39 Å) and the largest initial TTFTC˙+ population (∼23%), the oxidized Na-MOF 1-ox displayed the narrowest band gap (1.33 eV) and the highest room temperature electrical conductivity (3.6 × 10-5 S cm-1), whereas owing to its longest d π-π (3.68 Å) and a negligible TTFTC˙+ population, neutral Cs-MOF 4 exhibited the widest band gap (2.15 eV) and the lowest electrical conductivity (1.8 × 10-7 S cm-1). The freshly prepared but not optimally oxidized K-MOF 2 and Rb-MOF 3 initially displayed intermediate band gaps and conductivity, however, upon prolonged aerobic oxidation, which raised the TTFTC˙+ population to saturation levels (∼25 and 10%, respectively), the resulting 2-ox and 3-ox displayed much narrower band gaps (∼1.35 eV) and higher electrical conductivity (6.6 × 10-5 and 4.7 × 10-5 S cm-1, respectively). The computational studies indicated that charge movement in these MOFs occurred predominantly through the π-stacked ligands, while the experimental results displayed the combined effects of π-π-interactions, TTFTC˙+ population, and TTFTC/TTFTC˙+ IVCT interaction on their electronic and optical properties, demonstrating that IVCT interactions between the mixed-valent ligands could be exploited as an effective design strategy to develop electrically conducting MOFs.

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Charge-transfer interaction of aspartame and neotame with several π-acceptors: Stoichiometric data.

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