Overview
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Key numbers
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- a metalloid with a lone electron pair, a wide range of MS3 coordination with HgII and CuI in aqueous solution
- water of ultrapure laboratory grade. Data from the wavelength range of 240−335 nm was used for
- acquired in the range of m/z = 50−1500 or 50−2000 amu in the used as a fixed set of parameters in the fitting procedure.
- LXQ was set in the temperature range of 200−250 °C, while the ion- arms (Scheme 1), was studied by a combination of UV−vis,
- spray voltage was adjusted in the range of 3−6 kV. The injection time CD, 1H NMR, and ESI-MS techniques, as well as by geometry
- each in a spectral width of 3.5 ppm applying 280 scans. All spectra
- range of 240−335 nm. The fitting procedure provided conditional The position and intensity of the LMCT band for AsIII-L1 as
- stability constant (logK′) for the AsL species, formed via the As + L well as the lack of notable spectral changes between pH ∼6.5
- whole monitored cAsIII:cL1 concentration ratio range, indicates significantly larger chemical shifts for the CHα and CH2β
- other low-intensity signals (e.g., at ca. 3.30 and 3.45 ppm; energy than the endo conformers (see Figures S7 and S8 and
- Figure 4 and Figure S6) may, however, indicate the presence of Tables S1 and S2). Scheme 1 displays the most stable all-endo
- the findings of all other experiments and point to one major As−S bond lengths (2.24−2.29 Å; Tables S3 and S4) are
- 240−335 nm by using the PSEQUAD PC software.28 The To confirm the all-endo to be the most stable structure, we
- (and in Figure S3), together with the relative fractions of the the experimental ones (Table S5). The same conformational
- model adequately describes the complexation processes: conformer as the most stable one (Table S2).
- logK′AsL1 = 5.26 ± 0.02 and logK′AsL2 = 3.04 ± 0.01, converted The reasons why the all-endo conformers are the most stable
- Computational Studies. DFT molecular modeling was small model As(SMe)3 revealed that the most stable
- used to correlate the experimental data (especially those from configurations were in a narrow energy range (2.2 kcal/mol),
- with the most probable AsIII-bound ligand structures. Previous higher than the most stable endo,endo,exo one.7 This means
- each of the conformers (Tables S1 and S2), follows the same Indeed, although the crystal structures found in the literature
- conformation is more stable than the endo,endo,exo one. Thus, coiled-coil peptide,50 the metalloregulators CgArsR6 and
- NH2)3 ligand is in the range determined (by a different Grenoble Alpes, Grenoble 38000, France
Methods (brief)
- Milli-Q water. Samples were prepared by mixing stock solutions of the
- samples containing the aqueous forms of arsenic(III) are also toxic baseline was recorded for the empty cell holder and the spectrum of
- liquid wastes.) Aqueous solutions were prepared by using Milli-Q the relevant samples, was subtracted from the spectra of the samples.
- Preparation of Stock Solutions and Samples for Spectro- calculating stability constants for AsIII binding by L1 and L2 (vide
- experiment. The medium of a typical sample was phosphate buffer allowing for equilibration. The CD spectra were measured with an
- (20 mM, pH = 7.0). The ionic strength of the samples was adjusted to Applied Photophysics Chirascan photometer. The instrument was
- ligands varied between 5.0 × 10−5 and 1.3 × 10−4 M and were compound. Data were collected in the wavelength range of 350−190
- dithiobis(2-nitrobenzoic acid) (DTNB) reacts with the free thiol scans were measured for each sample, including the background
- 14 150 M−1 cm−1).20,21 Stock solutions of arsenous acid were method with a “window size” of 7. Each sample and each addition of
- positive ion polarity mode (L2 samples) and in the positive and
- negative ion polarity modes (L1 samples) by infusion through a fused
- varied between 5 and 200 ms. Samples of L1 and L2 were prepared in optimization using DFT calculations.
- 10 ppm and a 32,000 time domain by using 64 scans. Samples were
- samples of L1 from a stock solution of arsenous acid prepared in D2O
- pulse program, was also carried out in an AsIII:L1 1:1 sample. The 2D
- the sample containing AsIII and L1 in a 2:1 ratio, suggests a
- UV−vis and CD titrations performed for samples of AsIII-L2
- (50) Touw, D. S.; Nordman, C. E.; Stuckey, J. A.; Pecoraro, V. L.
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