Month: November 2022

On September 27, 2021, Noroozi, Javad; Smith, William R. published an article.Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol The title of the article was Force-Field-Based Computational Study of the Thermodynamics of a Large Set of Aqueous Alkanolamine Solvents for Post-Combustion CO2 Capture. And the article contained the following:

The ability to predict the thermodn. properties of amine species in CO2-loaded aqueous solutions, including their deprotonation (pKa) and carbamate to bicarbonate reversion (pKc) equilibrium constants and their corresponding standard reaction enthalpies, is of critical importance for the design of improved carbon capture solvents. In this study, we used isocoulombic forms of both reactions to determine these quantities for a large set of aqueous alkanolamine solvent systems. Our hybrid approach involves using classical mol. dynamics simulations with the general amber force field (GAFF) and semi-empirical AM1-BCC charges (GAFF/AM1-BCC) in the solution phase, combined with high-level composite quantum chem. ideal-gas calculations We first determined a new force field (FF) for the hydronium ion (H3O+) by matching to the single exptl. pKa data point for the well-known monoethanolamine system at 298.15 K. We then used this FF to predict the pKa values for 76 other amines at 298.15 K and for all 77 amines at elevated temperatures Addnl., we indirectly relate the H3O+ hydration free energy to that of H+ and provide expressions for intrinsic hydration free energy and enthalpy of the proton. Using the derived H3O+ FF, we predicted the pKa values of a diverse set of alkanolamines with an overall average absolute deviation of less than 0.72 pKa units. Furthermore, the derived H3O+ FF is able to predict the protonation enthalpy of these amines when used with the GAFF. We also predicted the carbamate reversion constants of the primary and secondary amine species in the data set and their corresponding standard heats of reaction, which we compared with the scarcely available exptl. data, which are often subject to significant uncertainty. Finally, we also described the influence of electronic and steric effects of different mol. fragments/groups on the stabilities of the carbamates. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol

The Article related to alkanolamine solvent capture carbon dioxide thermodn property am1 md, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Recommanded Product: 2,2′-(tert-Butylazanediyl)diethanol

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On March 12, 2020, Noroozi, Javad; Smith, William R. published an article.Application In Synthesis of 2,2′-(tert-Butylazanediyl)diethanol The title of the article was Prediction of Alkanolamine pKa Values by Combined Molecular Dynamics Free Energy Simulations and ab Initio Calculations. And the article contained the following:

Knowledge of aqueous protonation constants (pKa) of chem. species is of significant importance in CO2 reactive absorption system design. Their theor. prediction has mainly relied on implicit solvent models, and the performance of explicit solvent simulations based on classical force fields have rarely been studied. In this paper, we report the results of simulations in explicit TIP3P water with the General Amber Force Field (GAFF) and with the SMD continuum solvent method for the deprotonation pKa values of 29 conformationally diverse alkanolamine species commonly used in CO2 capture. In both cases, we employ the Tissandier value for the hydration free energy of the proton (“The proton’s absolute aqueous enthalpy and Gibbs free energy of solvation from cluster-ion solvation data”, Tissandier, M.D. et al., J. Phys. Chem. A, 1998, 102, 7787-7794). The ideal-gas reaction free energies and their uncertainties were obtained from electronic structure calculations using five different compound methods (CBS-QB3, CBS-APNO, G3, G3B3, G4). The hydration free energies of the neutral and protonated forms of the alkanolamines were calculated using the semiempirical AM1-BCC charge method, in addition to several partial at. charge sets based on the RESP fitting method using electrostatic potentials computed at different ab initio theory/levels in the gas phase as well as in the presence of the solvent reaction field. We incorporated the Galvani surface potential of the ions in the (pKa) calculations Although the individual species hydration free energies show significant sensitivity to the charge model, the resulting pKa values from different charge models are quite similar. Moreover, we found that the protonated amine hydration free energies show slightly less sensitivity to the partial charge method than in the case of the neutral amine. While the predicted pKa values based on the RESP charges yield reasonable agreement with the exptl. data, they are prone to occasional disagreement for mols. of complex geometry. The best performance was achieved using the semiempirical AM1-BCC charges, which showed a mean absolute error of less than 0.73 pKa units in comparison with exptl. data. Our results suggest that the AM1-BCC charge method may be used to model electrolyte solutions encountered in the CO2 reactive absorption process. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Application In Synthesis of 2,2′-(tert-Butylazanediyl)diethanol

The Article related to alkanolamine deprotonation protonation carbon dioxide capture aimd simulation, Physical Organic Chemistry: Theoretical Organic Chemical Concepts, Including Quantum and Molecular Mechanical Studies and other aspects.Application In Synthesis of 2,2′-(tert-Butylazanediyl)diethanol

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On June 28, 1977, Groves, William G.; Loev, Bernard; Perchonock, Carl D. published a patent.Related Products of 42900-89-0 The title of the patent was Aromatic prostaglandin derivatives. And the patent contained the following:

The prostaglandin-like compounds I (R = H, MeO), prepared by several steps from II and III, resp., inhibit natural prostaglandin synthesis and PGE2-induced diarrhea. The experimental process involved the reaction of Isochroman-3-ol(cas: 42900-89-0).Related Products of 42900-89-0

The Article related to benzeneheptanoic acid prostaglandin inhibitor, Noncondensed Aromatic Compounds: Carboxylic Acids and Peroxycarboxylic Acids and Their Sulfur-Containing Analogs and Salts and other aspects.Related Products of 42900-89-0

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On February 21, 2020, Jana, Akash; Das, Kuhali; Kundu, Abhishek; Thorve, Pradip Ramdas; Adhikari, Debashis; Maji, Biplab published an article.Electric Literature of 111-29-5 The title of the article was A Phosphine-Free Manganese Catalyst Enables Stereoselective Synthesis of (1 + n)-Membered Cycloalkanes from Methyl Ketones and 1,n-Diols. And the article contained the following:

Herein, we report the stereoselective synthesis of (1 + n)-membered cycloalkane from Me ketone and 1,n-diol. A manganese(I) complex bearing a phosphine-free ligand catalyzed the reaction, which involved the formation of two C-C bonds via a sequence of intermol.- and intramol.-borrowing hydrogenation reactions. It produces 2 mol of water as the sole byproduct, making the process atom economical and environmentally benign. Multisubstituted cycloalkanes were obtained in good to excellent yields with very high selectivities. A thorough mechanistic anal. by high-level DFT computation rationalizes the choice of the pincer and establishes the role of hemilability of the ligand for this efficient transformation. The experimental process involved the reaction of Pentane-1,5-diol(cas: 111-29-5).Electric Literature of 111-29-5

The Article related to cycloalkane stereoselective synthesis methyl ketone diol borrowing hydrogenation sequence, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Electric Literature of 111-29-5

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Bains, Amreen K.; Kundu, Abhishek; Maiti, Debabrata; Adhikari, Debashis published an article in 2021, the title of the article was Ligand-redox assisted nickel catalysis toward stereoselective synthesis of (n+1)-membered cycloalkanes from 1,n-diols with methyl ketones.Computed Properties of 111-29-5 And the article contains the following content:

A well-defined, bench-stable nickel catalyst was presented here, that can facilitate double alkylation of a Me ketone to realize a wide variety of cycloalkanes. The performance of the catalyst depends on the ligand redox process comprising an azo-hydrazo couple. The source of the bis electrophile in this double alkylation was a 1,n-diol, so that (n+1)-membered cycloalkanes can be furnished in a stereoselective manner. The reaction followed a cascade of dehydrogenation/hydrogenation reactions and adopted a borrowing hydrogen (BH) method. A thorough mechanistic anal. including the interception of key radical intermediates and DFT calculations supported the ligand radical-mediated dehydrogenation and hydrogenation reactions, which is quite rare in BH chem. In particular, this radical-promoted hydrogenation was distinctly different from conventional hydrogenations involving a metal hydride and complementary to the ubiquitous two-electron driven dehydrogenation/hydrogenation reactions. The experimental process involved the reaction of Pentane-1,5-diol(cas: 111-29-5).Computed Properties of 111-29-5

The Article related to acetophenone diol nickel catalyst diastereoselective alkylation tandem dehydrogenation hydrogenation, cycloalkyl phenyl methanone preparation, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Computed Properties of 111-29-5

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Lin, Yi-Jyun; Wu, Yao-Peng; Thul, Mayur; Hung, Ming-Wei; Chou, Shih-Huan; Chen, Wen-Tin; Lin, Wesley; Lin, Michelle; Reddy, Daggula Mallikarjuna; Wu, Hsin-Ru; Ho, Wen-Yueh; Luo, Shun-Yuan published an article in 2020, the title of the article was Tunable aryl imidazolium recyclable ionic liquid with dual Bronsted-Lewis acid as green catalyst for Friedel-Crafts acylation and thioesterification.Synthetic Route of 143-10-2 And the article contains the following content:

Unique tunable aryl imidazolium ionic liquids I (R = H, MeO, Me, NO2) successfully catalyzed Friedel-Crafts acylation and thioesterification in sealed tubes. These reactions can form a C-C bond and a C-S bond with high atom economy. Ionic liquids exhibited high activity and catalyzed essential reactions with good to excellent yields while retaining their catalytic activities for recycling. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Synthetic Route of 143-10-2

The Article related to aryl imidazolium recyclable green catalyst friedel crafts acylation thioesterification, friedel–crafts acylation, ionic liquids, recyclable, thioesterification, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Ketones and Derivatives, Including Quinones and Sulfur Analogs and other aspects.Synthetic Route of 143-10-2

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Monroe, Bruce M. published an article in 1977, the title of the article was Quenching of singlet oxygen by aliphatic amines.Synthetic Route of 2160-93-2 And the article contains the following content:

Rate constants for the quenching of singlet O (1O2) for 22 aliphatic amines were measured by following inhibition of the self-sensitized photooxidation of rubrene in CHCl3. A correlation of quenching rate with amine ionization potential was found for amines with unbranched alkyl groups. However, substitution of the C α to the N reduces the quenching rate from that predicted by the ionization potential, indicating that 1O2 quenching is sensitive to steric effects. The experimental process involved the reaction of 2,2′-(tert-Butylazanediyl)diethanol(cas: 2160-93-2).Synthetic Route of 2160-93-2

The Article related to singlet oxygen quenching amine, Physical Organic Chemistry: Photo- and Irradiation-Induced Reactions, Free Radical-Induced Reactions, Free Radical Reactions and other aspects.Synthetic Route of 2160-93-2

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On July 14, 2020, Diroll, Benjamin T. published an article.Reference of 1-Decanethiol The title of the article was Ligand-Dependent Tuning of Interband and Intersubband Transitions of Colloidal CdSe Nanoplatelets. And the article contained the following:

Although surface ligands of colloidal nanocrystals are known to adjust the absolute energy levels of valence and conduction bands of semiconductor nanocrystals, they typically have only minor influence on the band gap or effective masses. This changes in nanoplatelets. Ligand exchange of CdSe colloidal nanoplatelets induces large (up to 300 meV) bathochromic shifts of both interband and intersubband transitions. Here, three families of ligands-halides, thiolates, and phosphonates-are used to tune interband transitions, reflecting electron and hole confinement, across visible wavelengths and intersubband transitions, reflecting electron confinement, across the near-IR spectral window. Careful examination shows that delocalization from expansion of the nanoplatelet short axis, which was reported previously, cannot alone explain observed red shifts. Instead, comparison of intersubband, interband, and hole energy levels shows that ligand head group chem. confers specific, idiosyncratic adjustments of the contribution of conduction and valence bands to the observed bathochromic shifts. Phosphonate ligands show the largest band gap reductions but the smallest red shift of intersubband transition energies; halide-exchanged samples displayed smaller reductions in band gap but large red shifts of intersubband transitions; thiolates fall in between. A related specificity is observed in hole states, which implicates ligand-responsive valence band curvature as an addnl. contribution driving optical changes. For nanoplatelets, surface ligand chem. offers not only a tool to adjust the absolute energy level of conduction and valence bands but also an alternative route to preferential electron or hole band engineering that is normally achieved with inorganic shells. The experimental process involved the reaction of 1-Decanethiol(cas: 143-10-2).Reference of 1-Decanethiol

The Article related to cadmium selenide ligand interband intersubband transition colloid nanoplatelet, Radiation Chemistry, Photochemistry, and Photographic and Other Reprographic Processes: Radiation Chemistry and Photochemistry and other aspects.Reference of 1-Decanethiol

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On November 26, 2020, Buysse, Ann M.; Nugent, Benjamin M.; Gustafson, Gary D.; Meyer, Stacy T.; Loy, Brian A.; Kister, Jeremy; Gruber, Joseph M.; Jones, David M.; Avila-Adame, Cruz; Wang, Weiwei; Babij, Nicholas; Petkus, Jeff published a patent.SDS of cas: 386704-04-7 The title of the patent was Fungicidal aryl amidines and their preparation. And the patent contained the following:

This disclosure relates to aryl amidines of formula I and their use as fungicides. One embodiment of the disclosure is a use of a compound of formula I, for protection of a plant against attack by a phytopathogenic organism or the treatment of a plant infested by a phytopathogenic organism, comprising the application of a compound of formula I, or a composition comprising the compound to soil, a plant, a part of a plant, foliage, and/or roots. Compounds of formula I wherein R1 is H, (un)substituted C1-8 alkyl, (un)substituted C2-8 alkenyl, (un)substituted C2-8 alkynyl, etc.; R2, R3, R4 and R5 are independently H, halo, CN, NO2, etc.; R6 is H, (un)substituted alkyl, (un)substituted alkenyl, (un)substituted alkynyl, etc.; R6R7 may be taken together to form (un)substituted (un)saturated C1-8 heterocycloalkyl; R7 and R8 are independently H, (un)substituted C1-8 alkyl, (un)substituted C2-8 alkenyl, (un)substituted Ph, etc.; and tautomers thereof, are claimed. Example compound II was prepared by condensation of of 4-methylbenzyl 4-amino-2,5-dimethylbenzoate with N-(dimethoxymethyl)-N-methylethanamine. The invention compounds were evaluated for their fungicidal activity (data given). The experimental process involved the reaction of (6-(Trifluoromethyl)pyridin-3-yl)methanol(cas: 386704-04-7).SDS of cas: 386704-04-7

The Article related to aryl amidine preparation fungicide, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Amides, Amidines, Imidic Esters, Hydrazides, and Hydrazonic Esters and other aspects.SDS of cas: 386704-04-7

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Trifilenkov, A. S.; Il’in, A. P.; Kravchenko, D. V.; Dorogov, M. V.; Tkachenko, S. E.; Ivashchenko, A. V. published an article in 2005, the title of the article was Liquid-phase parallel synthesis of 4-sulfanylbenzoic acid derivatives.Electric Literature of 72364-46-6 And the article contains the following content:

Combinatorial libraries of substituted 4-sulfanylbenzamides and their derivatives were synthesized on the basis of 4-fluoro-3-nitrobenzoic acid. The procedure for nucleophilic substitution of fluorine by various thiols has been developed; the resulting 4-sulfenyl-3-nitrobenzoic acids were further converted into the corresponding esters and amides. Oxidation of the sulfide fragment with hydrogen peroxide afforded the corresponding sulfones. The experimental process involved the reaction of (2-Fluorophenyl)methanethiol(cas: 72364-46-6).Electric Literature of 72364-46-6

The Article related to benzamide sulfenyl sulfonyl combinatorial synthesis, benzoate sulfenyl sulfonyl combinatorial synthesis, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Amides, Amidines, Imidic Esters, Hydrazides, and Hydrazonic Esters and other aspects.Electric Literature of 72364-46-6

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