Syntheses under shock in nitrogen bubbled samples of the water - formamide - bicarbonate - sodium hydroxide system at pH 8.63, 9.46 and 10.44 were performed in the stainless steel preservation capsules. The maximum temperature and pressure in the capsules reached 545 K and 12.5 GPa respectively. Using the LC-MS-MS analysis, the 21 synthesis products have been identified, including amines and polyamines, carboxamide, acetamide and urea derivatives, compounds containing aniline, pyrrolidine, pyrrole, imidazole, as well as alcohol groups. It was found that the Fischer-Tropsch-type syntheses with catalysis on the surface of the stainless steel of the conservation capsule associated with the adsorbed hydrogen cyanide reactions and transamidation processes play the main role in the shock syntheses. Formation reactions of all the above-mentioned compounds have been suggested. It was proposed that hydrogen cyanide, ammonia, isocyanic acid, aminonitrile, aminoacetonitrile, as well as adsorbed species H, CH, CH, CHOH, NH and HCNH are especially important for the formation of the products. A reduction reaction of adsorbed bicarbonate with hydrogen to formaldehyde has been first postulated. In the studied system also classical reactions take place - Wöhler's synthesis of urea and Butlerov's synthesis of methenamine. It was suggest that material of meteorites may be an effective catalyst in the Fischer-Tropsch-type syntheses at falling of the iron-nickel meteorites in the water - formamide regions on the early Earth. It was concluded that life could have originated due to the impact of meteorites on alkaline water-formamide lakes located near volcanoes on the early Earth.
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http://dx.doi.org/10.1007/s11084-019-09575-8 | DOI Listing |
Acta Crystallogr A Found Adv
January 2025
Department of Chemistry, University of Manchester, Oxford Road, Manchester, M13 9PL, United Kingdom.
FFLUX is a multipolar machine-learned force field that uses Gaussian process regression models trained on data from quantum chemical topology calculations. It offers an efficient way of predicting both lattice and free energies of polymorphs, allowing their stability to be assessed at finite temperatures. Here the Ih, II and XV phases of ice are studied, building on previous work on formamide crystals and liquid water.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemical Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts, USA.
Acid dissociation constants ( ) are widely measured and studied, most typically in water. Comparatively few datasets and models for non-aqueous values exist. In this work, we demonstrate how the in one solvent can be accurately determined using reference data in another solvent, corrected by solvation energy calculations from the COSMO-RS method.
View Article and Find Full Text PDFJ Comput Chem
January 2025
Department of Chemistry, University of Hawaii, Honolulu, Hawaii, USA.
This computational study focuses on the mechanism of the consecutive decomposition of FOX-7 and compares the results with recent experimental study [J. Phys. Chem.
View Article and Find Full Text PDFInt J Biol Macromol
January 2025
Facultad de Química, Departamento de Ingeniería Química, Universidad Nacional Autónoma de México, 04510 Ciudad de México, Mexico. Electronic address:
The synthesis, characterization and evaluation of cellulose-graft-poly(4-vinylpirydine) for heavy metal removal from wastewater, is reported. Cellulose was obtained from a corn cob biomass using a recently developed gas-phase acid pretreatment process (GPAPP). The obtained corn cob cellulose (CCC) was functionalized by partial esterification of the superficial -OH groups with α-bromoisobutyryl bromide (BIBB) under mild conditions (room temperature and dimethyl formamide, DMF as solvent).
View Article and Find Full Text PDFChemosphere
November 2024
Institute of Environmental Engineering, National Sun Yat-sen University, Taiwan.
High-strength wastewater containing elevated levels of chloride salt and N, N-dimethylformamide (DMF) solvent was collected from manufacturing of sunscreen cream (for UVA/UVB protection) at a cosmetic factory. In evaporation process, precipitates, formed due to the high chloride content (around 160 g/L), clog the pipeline, seriously reducing the treatment efficiency. This study aimed to develop a two-stage process integrating chemical precipitation and electrochemical oxidation to specifically remove the concentrated chloride salt and organic compounds (COD >100 g/L).
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