Addition Of Chloride Research Articles

Enhanced α-phase stability of formamidinium lead iodide with addition of 5-ammonium valeric acid chloride

The photoactive α-phase of formamidinium lead iodide (FAPbI3) is not thermodynamically stable at operating temperatures, but can be significantly improved by incorporating 5-ammonium valeric acid chloride into precursor solutions.

Chemoselective homologative preparation of trisubstituted alkenyl halides from carbonyls and carbenoids.

The chemoselective synthesis of trisubstituted alkenyl halides (Cl, Br, F, I) starting from ketones and aldehydes and lithium halocarbenoids is reported. Upon forming the corresponding tetrahedral intermediate adduct, followed by the addition of thionyl chloride, a selective E2-type elimination is triggered, furnishing the targeted motifs. The transformation takes place under full chemocontrol: various sensitive functionalities (e.g. ester, nitrile, nitro, or halogen groups) can be placed on the starting materials, thus documenting a wide reaction scope, as well as the application of the technique to biologically active substances.

A New Empirical Equation to Take Into Account the Influence of Ionic Strength on Electrophoretic Mobility and Determination of Binding Constants of Ester Betulin Derivatives With Sulfated β‐Cyclodextrin by Affinity Capillary Electrophoresis

ABSTRACTAn empirical equation relating electrophoretic mobility and ionic strength was proposed. The equation includes a number of parameters that are found using the mobilities of reference ions: two coefficients in the numerator describing the linear relationship of the multiplier in front of the square root of the ionic strength with the product of the ion mobility in the background electrolyte (BGE) without additives by the modulus of the charge number, raised to a certain power, and also the multiplier in the denominator before the square root of the ionic strength. The proposed equation was tested using the mobilities measured in BGEs with the addition of sodium chloride to adjust ionic strength and sulfated β‐cyclodextrin (S‐β‐CD) for 11 anions with charge numbers from −1 to −4. Measuring anion electrophoretic mobility over a wide range of values, from −17 to −76 × 10−9 m2 V−1 s−1, was achieved through a combination of conventional separation and separation in a thermostatically controlled part of a capillary. The equation describes experimental data much more accurately (the discrepancy is no more than 1.1%) compared to the previously used simple empirical equation. For the S‐β‐CD complexes of betulin derivatives, the apparent binding constants determined are equal to 40–60 M−1.

Catalytic cracking of heavy petroleum feedstocks on zeolite-containing catalysts promoted with metal chloride additives

The article presents the research results of the thermocatalytic transformation of fuel oil of West- Siberian oil in a batch reactor at atmospheric pressure, the active component of the catalyst is a metal chloride complex on a carrier, which is used as a deeply decationized Y zeolite in the H-form (HYmmm ‒ decationization degree 94%) with a hierarchical structure: micro-, meso-, macroporous. The process of applying the active additive to the surface of the carrier was carried out through a high-temperature melt of a metal chloride complex based on metal chlorides VIII MPT in order to increase the acidity of the cracking catalyst. To determine the structure and composition of the catalysts, X-ray diffraction analysis, scanning electron microscopy (SEM), and differential thermal analysis (DTA) were used. The basic diagram of the laboratory installation is described and the experimental results are compared when varying the process temperature and the volumetric feed rate of raw materials. It has been shown that the use of a zeolite-containing HYmmm catalyst with a 5% addition of an active metal chloride complex leads to an increase in the yield of light cracking products (boiling point ‒ 350 °C) at a relatively low temperature of 450 °C and a volumetric feed rate of 3 h-1 with 30.7% wt. up to 47.3 wt.% at a volumetric feed rate of 2 h-1. It was also found that the highest yield of lower (C2-C4) olefins is 20.7% wt. observed at a temperature of 550 °C and a volumetric feed rate of 1 h-1. Based on the results of experimental data, the process of thermocatalytic transformation of fuel oil was optimized using “desirability” profiling in the STATISTICA software by modeling the characteristics of the process and equations describing these mathematical models were obtained. Keywords: catalytic cracking; fuel oil of West-Siberian oil; metal chloride complex; gasoline fraction; light hydrocarbons; X-ray diffraction analysis; scanning electron microscopy; differential thermal analysis.

Successive Reactions of Trimethylgermanium Chloride to Achieve > 26% Efficiency MA-Free Perovskite Solar Cell With 3000-Hour Unattenuated Operation.

The rapidly increased efficiency of perovskite solar cells (PSCs) indicates their broad commercial prospects, but the commercialization of perovskite faces complex optimization processes and stability issues. In this work, a simple optimized strategy is developed by the addition of trimethylgermanium chloride (TGC) into FACsPbI3 precursor solution. TGC triggers the successive interactions in perovskite solution and film, involving the hydrolysis of vulnerable Ge─Cl bond forming Ge─OH group, then forming the hydrogen bonds (O─H···N and O─H···I) with FAI. These successive interactions effectively safeguard FA+ from decomposition, accelerate crystallization, restrict ion migration, and passivate film defects. Thus, a high-quality perovskite is obtained with the super-hydrophobic surface, maintaining the light-active phase (α-phase) even after exposure to high-humidity air (RH: 85%) for 10 days. Consequently, the TGC-treated conventional (n-i-p) and inverted (p-i-n) FACsPbI3 PSCs achieve 26.03%- and 26.38%- efficiencies, respectively, retaining unattenuated operation initial efficiency after tracking at the maximum power point (MPP) under illumination for 3000h.

Bipyridine-Containing Optically Active π-Conjugated Polymers Derived from Amino Alcohols: Examination of the Higher-Order Structures, Chiral Recognition, and Metal Coordination Based on Quantum Mechanical and Molecular Dynamics Calculations.

Helical π-conjugated polymers are promising as optically active functional materials. The present paper reports the synthesis of novel bipyridine-containing π-conjugated polymers with optically active amino-alcohol-derived side chains, examination of their higher-order structures, chiral recognition, and metal coordination properties. The polymers adopt a folded helical conformation and aggregate in CHCl3/MeOH depending on the solvent composition, as supported by density functional theory calculations and molecular dynamics simulations. The polymer films showed differences in contact angles with aqueous solutions of (R)- and (S)-alcohols. Addition of some metal chlorides and perchlorates changed the intensity and color of the photoluminescence of the polymers.

The Effect of Cadmium Salts on the In Vitro Growth and Development of Sorghum (Sorghum)

Purpose. To determine the effect of different concentrations of cadmium salt on the growth and development of shoots of different sorghum species in vitro and to select tolerant forms for developing breeding genotypes resistant to abiotic factors. Methods. The study involved different sorghum species: grain, broomcorn, Sudan grass, and soryz. Sorghum bicolor cultivar 'Stepovyi 8' was used as a control. Nutrient media were prepared using the standard Murashige and Skoog (MS) formulation. Sorghum seeds were sterilized with a solution of Bilyzna (bleach). Clonal micropropagation was conducted through direct selection with the addition of cadmium chloride (CdCl₂) and cadmium sulfate (CdSO₄) at concentrations ranging from 1.0 to 45.0 mg/L. The resulting shoots were evaluated on days 3 and 7 for the percentage of viable, necrotic, and dead shoots, as well as their biometric parameters. Results. The tolerance levels of sorghum plants varied depending on the species, the type of cadmium salt, and the salt concentration. Sudan grass exhibited the highest tolerance, whereas broomcorn was the most sensitive. This trend was consistent for both cadmium chloride and cadmium sulfate. At a concentration of 10.0 mg/L CdCl₂, shoot viability remained high in all treatments (82–95%). Increasing the concentration to 15.0 mg/L reduced viability to 70–87%, while at a concentration of 20.0 mg/L, it dropped to 44–54%. Concentrations of 30.0 mg/L and higher were critical, reducing shoot viability to 2–12%. The maximum toxic concentration (45.0 mg/L) caused the death of broomcorn shoots. In comparison, CdSO₄ demonstrated lower toxicity under similar conditions. At a concentration of 10.0 mg/L, shoot viability was 90–98%, while at a concentration of 15.0 mg/L, it was 80–95%. Even at higher concentrations (20.0–25.0 mg/L), viability remained higher compared to CdCl₂, and the maximum concentrations provided survival of a small proportion of viable shoots (up to 6%). Necrotic shoots began to appear at CdCl₂ concentrations as low as 7.5 mg/L, with the highest percentage of necrosis recorded in broomcorn plants. CdSO₄ caused less necrosis, even at higher concentrations (10.0–17.5 mg/L), indicating its reduced toxicity. At low cadmium salt concentrations (1.0–5.0 mg/L), the number of newly formed shoots was high in all treatments. CdSO₄ promoted greater shoot formation compared to CdCl₂. At 1.0 mg/L, the number of new shoots ranged from 7 to 18, while at 15.0 mg/L, this number decreased to 2–10. Conclusions. CdSO₄ is a less toxic alternative to obtain viable sorghum shoots in cadmium-containing media. The best results were observed at concentrations up to 10.0 mg/L, particularly for Sudan grass and soryz. Breeding programs should consider the species-specific tolerance of sorghum to heavy metals, with special attention to Sudan grass as the most tolerant species.

Isobaric Vapor–Liquid Equilibria for Separation of the n-Propanol and Water Azeotropic System with the Addition of a Choline Chloride–Ethylene Glycol-Based Deep Eutectic Solvent as an Entrainer

Isobaric Vapor–Liquid Equilibria for Separation of the <i>n</i>-Propanol and Water Azeotropic System with the Addition of a Choline Chloride–Ethylene Glycol-Based Deep Eutectic Solvent as an Entrainer

Optimization of Reaction Conditions for On‐DNA Synthesis of Ureas, Thioureas, and Sulfonamides

AbstractIsocyanates, isothiocyanates, and sulfonyl chlorides can be found in valuable building blocks for the construction of DNA‐Encoded Chemical Libraries (DELs), leading to the generation of ureas, thioureas, and sulfonamides. We present the development of reaction conditions for the addition of isocyanates, isothiocyanates, and sulfonyl chlorides to single‐stranded oligonucleotides, with a focus on maximizing on‐DNA conversion while preserving DNA integrity. We explored and optimized reaction parameters to achieve efficient coupling and minimize DNA degradation and by‐product formation. The protocols reported in this paper broaden the scope of DNA‐compatible reactions and may be applicable to the construction of novel DELs.

The Effect of Osmotic Dehydration Conditions on the Potassium Content in Beetroot (Beta vulgaris L.).

Osmotic dehydration as a process of removing water from food by immersing the raw material in a hypertonic solution is used primarily to extend the shelf life of products and as a pretreatment before further processing steps, such as drying and freezing. However, due to the bi-directional mass transfer that occurs during osmotic dehydration, the process can also be used to shape sensory properties and enrich the plant matrix with nutrients. The purpose of this study was to evaluate the effect of osmotic dehydration on the absorption of potassium by beet pulp immersed in various hypertonic solutions (sucrose, inulin, erythritol, xylitol solutions) with the addition of three chemical forms of potassium (gluconate, citrate, chloride) using variable process conditions. The study proved that osmotic dehydration is an effective way to enrich food. The highest potassium content (5779.03 mg/100 g) was found in a sample osmotically dehydrated in a 50% erythritol solution with 5.0% potassium chloride addition with a process that lasted 180 min and took place at 30 °C. The results obtained indicate the high potential of osmotic dehydration in improving the health values of food products. In addition, the antioxidant activity and proximate composition of osmotically dehydrated samples were also characterized in this study.

Influence of Chloride and Electrolyte Stability on Passivation Layer Evolution at the Negative Electrode of Mg Batteries Revealed by operando EQCM-D.

Rechargeable magnesium batteries are promising for future energy storage. However, among other challenges, their practical application is hindered by low coulombic efficiencies of magnesium plating and stripping. Fundamental processes such as the formation, structure, and stability of passivation layers and the influence of different electrolyte components on them are still not fully understood. In this work, we gain unique insights into the initial Mg plating and stripping cycles by comparing magnesium bis(trifluoromethanesulfonyl)imide (Mg(TFSI)2)- and magnesium tetrakis(hexafluoroisopropyloxy)borate (Mg[B(hfip)4]2)-based electrolytes, each with and without MgCl2, on gold electrodes by highly sensitive operando electrochemical quartz crystal microbalance with dissipation monitoring (EQCM-D) applying hydrodynamic spectroscopy. With the stable Mg[B(hfip)4]2-based electrolytes, highly efficient and interphase-free cycling is possible and passivation layers are attributed to electrolyte contaminants. These are forming and degrading during the so-called initial conditioning process. With the more reactive Mg(TFSI)2-based electrolyte, thick passivation layers with small pores are growing during cycling. We demonstrate that the addition of chloride lowers the amount of passivated Mg deposits in these electrolytes and accelerates the currentless dissolution of the passivation layer. This has a positive effect since we observe the most efficient cycling and uniform deposition when no interphase is present on the electrode.

Einfluss von Chlorid und Elektrolytstabilität auf die Bildung von Passivierungsschichten an der Negativen Elektrode von Mg Batterien: eine operando EQCM‐D Studie

AbstractWieder aufladbare Magnesium Batterien sind vielversprechend für die zukünftige Energiespeicherung. Ihre praktische Anwendung wird jedoch unter anderem durch niedrige Coulomb'sche Effizienzen bei der Magnesiumabscheidung und ‐auflösung behindert. Grundlegende Prozesse wie die Bildung, Struktur und Stabilität von Passivierungsschichten und der Einfluss verschiedener Elektrolytbestandteile auf diese sind immer noch nicht vollständig verstanden. In dieser Studie erhalten wir einzigartige Einblicke in die ersten Magnesiumabscheidungs‐ und auflösungszyklen, indem wir Magnesium bis(trifluoromethansulfonyl)imid (Mg(TFSI)2)‐ und Magnesium tetrakis(hexafluoroisopropyloxy)borat (Mg[B(hfip)4]2)‐basierte Elektrolyte, jeweils mit und ohne MgCl2, operando auf Goldelektroden mittels hochempfindlicher elektrochemischer Quarzmikrowaage mit Dissipationsmessung (EQCM−D) unter Anwendung hydrodynamischer Spektroskopie vergleichen. Mit den stabilen Mg[B(hfip)4]2‐basierten Elektrolyten ist hocheffizientes und Interphasen‐freies Zyklieren möglich, während die Bildung von Passivierungsschichten Elektrolytverunreinigungen zugerechnet werden kann. Diese bilden sich und degradieren während des sogenannten Konditionierungsprozesses. Mit dem reaktiveren Mg(TFSI)2‐basierten Elektrolyten wachsen während des Zyklierens dicke Passivierungsschichten mit kleinen Poren. Wir zeigen, dass die Zugabe von MgCl2 bei diesen Elektrolyten die Menge an passiviertem Mg verringert und die stromlose Auflösung der Passivierungsschicht beschleunigt. Dies hat einen positiven Effekt, da wir das effizienteste Zyklieren und die gleichmäßigste Abscheidung beobachten, wenn sich keine Interphase auf der Elektrode befindet.

A method for improving the gelation properties and 3D printing performance of reduced-sodium chicken breast paste: The addition of tiger nut protein, transglutaminase, and calcium chloride

This study investigated the effects of tiger nut protein (TNP) (4%), transglutaminase (TG) (0.5%), and calcium chloride (CaCl2) (1.5%) on the gelling properties and 3D printability of reduced-sodium chicken breast paste, which contained 0.3% sodium chloride (NaCl). Compared with the control group, the addition of TNP-TG-CaCl2 increased the gel's hardness from 833.5 g to 1544.7 g, improved the water-holding capacity (WHC) by 2.4%, reduced the cooking loss (CL) by 2.3%, and enhanced the printing accuracy by 10.3%. Structural and rheological analysis indicated that the physical filling effect of TNP, the enhancement of protein interactions by TG, which includes increased hydrophobic interactions and disulfide bonds, along with the alteration of protein structure from α-helix to β-sheet, and the aggregation effect of Ca2⁺ during gel formation process, are the key factors that contribute to the formation of a dense network structure during gel formation, and help to improve the gel performance and 3D printing suitability of reduced-sodium chicken mince. Results of correlation analysis between the structure, gel performance and 3D printing performance indicate that the hydrophobic interactions are mostly responsible for the gel performance and 3D printing performance, and there exists a strong correlation between gel hardness, WHC and the 3D printing performance of the meat slurry. Collectively, gels with appropriate hardness and WHC may have the favorable printing adaptability, and the combined use of TNP, TG, and CaCl2 is an effective way to enhance the 3D printing precision and gel texture of low-sodium meat slurry.

Detrimental effect of chloride on suppressing cadmium accumulation in rice grains: A field-based investigations

Cadmium (Cd) contamination in rice ecosystems poses significant threats to global food security and ecological sustainability. This study addresses the urgent need to understand how chloride (Cl-) addition impacts on Cd dynamics in the soil-rice system, given the widespread use of Cl-containing materials in agriculture practices. Our findings indicated that Cl- addition significantly lowered soil pH, increased redox potential (Eh), and facilitated the formation of Cl-Cd complexes, enhancing Cd solubility, mobility, and bioavailability. Cl- also decreased DTPA-extractable iron (Fe) and manganese (Mn), indirectly increasing Cd uptake by rice roots (by 17.4–65.0 %) through upregulation of OsNramp1 and OsNramp5 transport genes, while diminishing iron plaque formation on roots by 23.1–27.2 %. Furthermore, Cl- facilitated Cd translocation from roots to shoots via upregulation of OsHMA2 gene, leading to elevating Cd accumulation in rice tissues and increasing Cd levels in brown rice by 41.3–76.1 %. Field trials corroborated that Cl- application in slightly acidic, Cd-contaminated soils exacerbated Cd accumulation in rice grains, posing heightened risks to food safety. These results underscore the critical need to limit Cl-containing materials in agriculture to safeguard crop safety and protect ecological health.

Fluorescence switching of triarylamine-based polyamides with pendant pyrene units and its application in electrochromic smart displays

The pyrene group was directly connected to the triarylamine (TAA) unit through a benzene bridge via the Suzuki reaction to successfully prepare the diamine monomer. A series of new polyamides (PAs) based on TAA units were prepared by polycondensation. The PAs exhibited good solution processability and high thermal stability with the char yield in excess of 53 % at 800 °C in air atmosphere. In solvents with different polarities, these PAs showed solvatochromic effect and large stokes shift. Strongly photoluminescent PAs have a sensitive stimulus response to explosive and hazardous gas, and its fluorescence is easily turned off by the addition of trinitrophenol (TNP) and hydrogen chloride (HCl). And achieve fluorescence switching between exposure to HCl and ammonia (NH3) gas. The PAs exhibited a reversible color response in the electrochemical oxidation process, with no significant degradation in current and transmittance after 200 cycles. The sandwich structure multicolor electrochromic device can achieve electrochromic performance applied by different voltages.

Methylammonium-Free Ink for Blade-Coating of Pure-Phase α-FAPbI3 Perovskite Films in Air.

The α-c (α-FAPbI3) has been extensively employed in the fabrication of high-efficiency perovskite solar cells, yet heavily relied on multiple additives in upscalable fabrication in air. In this work, a simple α-FAPbI3 ink is developed for the blade-coating fabrication of phase-pure α-FAPbI3 in ambient air free from any additives containing extrinsic ions. The introduction of 2-imidazolidinone (IMD) to the FAPbI3 precursor inks leads to the formation of intermediate phases that change the phase transition pathway from δ-FAPbI3 to α-FAPbI3 by tilting the PbI6 octahedrons with strong coordination to Pb2+. Furthermore, the IMD ligands in the intermediate phase gradually escape from the perovskite film during the annealing, leaving a phase-pure α-FAPbI3 film vertically grown with large grains. Consequently, the small-sized PSCs fabricated with blade-coated α-FAPbI3 film achieve an efficiency of up to 23.14%, and the corresponding mini-module yields an efficiency of 19.66%. The device performance is among the highest reported for phase-pure α-FAPbI3 PSCs fabricated in the air without non-native cations or chloride additives, offering a simple and robust fabrication approach of phase-pure α-FAPbI3 films for PV application.

Electrochemiluminescence of Carbon Dots and Nitrogen-Doped Carbon Dots from a Microwave-Assisted Method

This research focuses on the use of carbon dots (CDs) and nitrogen-doped carbon dots (NCDs) synthesized using a microwave-assisted method as electrochemiluminescence (ECL) luminophores. CDs have been synthesized using citric acid, while various concentrations of nitrogen-doped CDs have been successfully obtained by varying the amount of urea from 1 to 3 g with citric acid to produce NCD1, NCD,2 and NCD3. The ECL mechanism of CDs and NCDs on screen-printed electrodes has been studied using cyclic voltammetry (CV). ECL emission from as-prepared CDs and NCDs was observed in PBS with potassium persulfate (K2S2O8) as a co-reactant. The addition of potassium chloride (KCl) as a supporting electrolyte displays fast electroreduction of CDs and K2S2O8 to expedite the generation of CDs and peroxydisulfate radicals that simultaneously increase ECL intensity. Furthermore, as the concentration of nitrogen-doped CDs increases, so does the intensity of the ECL. NCD3 shows the highest ECL intensity by an increment of 86.4% in comparison to CDs in PBS with the addition of K2S2O8 and KCl. Finally, optimization of ECL measurement was carried out in terms of CV potential range, concentration of luminophore, supporting electrolyte, and co-reactant using NCD3 luminophore. The CV potential range at 0 to -2 V shows 50 mV of early CV reverse onset potential that resulted in an increase of 52.9% ECL intensity. Meanwhile, 30x dilution of NCD3, 0.1 M of supporting electrolyte KCl, and 0.1 M of co-reactant K2S2O8 show the optimum value to obtain high ECL intensity.

Enantioselectively generating imidazolone dIz by the chiral DNA intercalating and “light-switching” Ru(II) polypyridyl complex via a novel flash-quench method

The 2-aminoimidazolone is a major and ubiquitous in vitro product of guanine oxidation. The flash-quench method, combining spectroscopy and product analysis, offers a novel and tunable approach to study guanine oxidation on double helical DNA. Herein we found that imidazolone dIz (2-amino-5-[(2-deoxy-β-D-erythro-pentofuranosyl)amino]-4H-imidazole-4-one) and dZ (2,2-diamino-5-[2-deoxy-β-D-erythro-pentofuranosyl)amino]-5(2H)-oxazolone) were the major oxidation products of double-strand DNA from the visible-light irradiation of the well-known DNA intercalating and light-switching Ru(OP)2dppz2+ (OP = 1,10-phenanthroline, dppz = dipyrido [3,2-a:2′,3′-c]phenazine) in the presence of a typical quencher methyl viologen (MV2+). Using ESR spin-trapping method, the radical intermediate MV•+ with typical hyperfine pattern was detected which indicated the successful formation of the corresponding Ru3+ intercalated oxidant. The formation of dIz and dZ decreased markedly with the addition of nitrotetrazolium blue chloride (NBT), a typical O2•- reactant. With a more specific and highly sensitive O2•- probe CT02-H, its ESR signal decayed rapidly in the presence of Ru(OP)2dppz2+ and MV2+, suggesting that O2•- was indeed produced. More interestingly, enantio-selective generation of oxidation products from dsDNA was observed with the two chiral forms of Ru(OP)2dppz2+. This represents the first report that the flash-quench technique with MV2+ as the quencher can oxidize dsDNA effectively to form dIz and dZ via the Ru3+/O2•- mediated mechanism. Our new findings provide a novel method to generate two radicals simultaneously, G (-H)• and O2•-, in close proximity to one another in dsDNA.

Enhancing Electrospinnability of Chitosan Membranes in Low-Humidity Environments by Sodium Chloride Addition.

The electrospinning of pure chitosan nanofibers is highly sensitive to environmental humidity, which limits their production consistency and applicability. This study investigates the addition of sodium chloride (NaCl) to chitosan solutions to enhance spinnability and mitigate the effigurefects of low humidity. NaCl was incorporated into the electrospun chitosan solution, leading to increased conductivity and decreased viscosity. These modifications improved the electrospinning process. Comparative analyses between chitosan membranes (CM) and sodium-chloride-added chitosan membranes (SCM) revealed no significant differences in chemical structure, mechanical strength, or in vitro cell proliferation. This indicates that the addition of 1% (w/v) NaCl does not adversely affect the fundamental properties of the chitosan membranes. The findings demonstrate that NaCl addition is a viable strategy for producing electrospun chitosan nanofibers in low-humidity environments, maintaining their physicochemical properties while enhancing spinnability.

Distinguishing Organomagnesium Species in the Grignard Addition to Ketones with X-Ray Spectroscopy.

The addition of Grignard reagents to ketones is a well-established textbook reaction. However, a comprehensive understanding of its mechanism has only recently begun to emerge. X-ray spectroscopy, because of its high selectivity and sensitivity, is the ideal tool for distinguishing between an ensemble of competing pathways. With this aim in mind, we investigated the concerted mechanism of the addition of methylmagnesium chloride (CH3MgCl) to acetone in tetrahydrofuran by simulating the X-ray spectra of different molecules in solution. We used electronic structure methods to calculate the X-ray absorption spectra at the Mg K- and L1-edges and the X-ray photoelectron spectra at the Mg K-edge for different organomagnesium species, which coexist in solution due to the Schlenk equilibrium. The simulated spectra show that individual species can be distinguished throughout the different stages of the reaction. Each species has a distinct spectral feature which can be used as a fingerprint in solution. The absorption and photoelectron spectra consistently show a blue shift as the reaction progressed from reagents to products.