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We review the literature on the use of computational methods to study the reactions between carbon dioxide and aqueous organic amines used to capture CO2 prior to storage, reuse, or sequestration. The focus is largely on the use of high level quantum chemical methods to study these reactions, although the review also summarizes research employing hybrid quantum mechanics/molecular mechanics methods and molecular dynamics. We critically review the effects of basis set size, quantum chemical method, solvent models, and other factors on the accuracy of calculations to provide guidance on the most appropriate methods, the expected performance, method limitations, and future needs and trends. The review also discusses experimental studies of amine-CO2 equilibria, kinetics, measurement and prediction of amine pKa values, and degradation reactions of aqueous organic amines. Computational simulations of carbon capture reaction mechanisms are also comprehensively described, and the relative merits of the zwitterion, termolecular, carbamic acid, and bicarbonate mechanisms are discussed in the context of computational and experimental studies. Computational methods will become an increasingly valuable and complementary adjunct to experiments for understanding mechanisms of amine-CO2 reactions and in the design of more efficient carbon capture agents with acceptable cost and toxicities.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H1171NO – PubChem

 

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A convenient synthesis of Cbz-protected beta-amino ketones is reported. Benzyl carbamates and alpha,beta-unsaturated ketones furnish the conjugate addition products in the presence of a Cu(II) catalyst under mild conditions. Other weakly basic nitrogen nucleophiles can also be used in this reaction.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H1104NO – PubChem

 

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The electrochemical cyanation of N-benzyl-substituted cyclic six-membered alpha-silylamines including tetrahydroquinoline and piperidine derivatives was studied. The results of these investigations demonstrate that alpha-silylamines are valuable precursors for the preparation of the corresponding alpha-cyanoamines. The TMS group alpha to the N atom not only governs the chemoselectivity of the iminium formation through a preferential desilylation reaction under the experimental conditions (i.e., amine cation radical desilylation versus deprotonation), it also lowers the oxidation potential of tertiary amines compared to their non-TMS counterparts. Both the stereoselectivity and regioselectivity of the cyanide addition were investigated with 3-methylpiperidine as the model compound. The formation of a single cis diastereoisomer in which the 2-cyano group is axial and the 5-methyl group is equatorial, indicates that the addition of the cyanide anion onto the iminium species is under stereoelectronic control. In addition, the redox reaction, involving the intermediate nitrogen-centered cation radical and the cyanide anions played no role, because the alpha-silyl radical has such a short lifetime.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H544NO – PubChem

 

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This review analyses the progress in the field of shape memory epoxy resins (SMEPs). Partial crystallisation and vitrification are the basis of shape memory effect in SMEPs. Several synthetic approaches for SMEPs, their composites and foams have been reviewed. Strategically incorporated thermally reversible segments induce the shape memory effect in epoxy resins. By varying the nature and concentration of shape memory segments, wide range of shape memory properties and transition temperatures (shape memory temperatures) can be achieved. Triple shape memory, self-healability and electroactive capability are some of the additional features that can be created in SMEPs. Among the thermoset resins, shape memory epoxies are the most attractive systems because of the ease of processability, composite forming properties and dimensional stability. Shape memory epoxy polymers that can be processed into elastic memory composites are candidate materials in the processing of many smart engineering systems. In this background, a review consolidating the progress in SMEP has contemporary relevance. The present article takes a stock of the trend in SMEP with a view to assess the direction of future initiatives in this area. It is concluded that there is tremendous scope for research leading to technological evolution in the field of SMEP.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H952NO – PubChem

 

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The present invention comprises piperazinone-containing compounds, which may be useful as inhibitors of prenylprotein transferases, including farnesyl-protein transferase and geranylgeranyl-protein transferase type I. Such therapeutic compounds are useful in the treatment of cancer.

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Oxazolidine – Wikipedia,
Oxazolidine | C3H68NO – PubChem

 

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A compound of formula (I) as well as pharmaceutically acceptable salt thereof, wherein R1 to R5 have the significance given in claim 1, can be used as a medicament

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H57NO – PubChem

 

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Efficient asymmetric Suzuki-Miyaura coupling reactions are employed for the first time in total syntheses of chiral biaryl natural products korupensamine A and B in combination with an effective diastereoselective hydrogenation, allowing ultimately a concise and stereoselective synthesis of michellamine B. Chiral monophosphorus ligands L1-3 are effective for the syntheses of a series of functionalized chiral biaryls by asymmetric Suzuki-Miyaura coupling reactions in excellent yields and enantioselectivities (up to 99% ee). The presence of a polar-pi interaction between the highly polarized BOP group and the extended pi system of arylboronic acid coupling partner is believed to be important for the high enantioselectivity.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H1149NO – PubChem

 

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The reaction of propargylic amines and CO2 can provide high-value-added chemical products. However, most of catalysts in such reactions employ noble metals to obtain high yield, and it is important to seek eco-friendly noble-metal-free MOFs catalysts. Here, a giant and lantern-like [Zn116] nanocage in zinc-tetrazole 3D framework [Zn22(Trz)8(OH)12(H2O)9?8 H2O]n Trz=(C4N12O)4? (1) was obtained and structurally characterized. It consists of six [Zn14O21] clusters and eight [Zn4O4] clusters. To our knowledge, this is the highest-nuclearity nanocages constructed by Zn-clusters as building blocks to date. Importantly, catalytic investigations reveal that 1 can efficiently catalyze the cycloaddition of propargylic amines with CO2, exclusively affording various 2-oxazolidinones under mild conditions. It is the first eco-friendly noble-metal-free MOFs catalyst for the cyclization of propargylic amines with CO2. DFT calculations uncover that ZnII ions can efficiently activate both C?C bonds of propargylic amines and CO2 by coordination interaction. NMR and FTIR spectroscopy further prove that Zn-clusters play an important role in activating C?C bonds of propargylic amines. Furthermore, the electronic properties of related reactants, intermediates and products can help to understand the basic reaction mechanism and crucial role of catalyst 1.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H393NO – PubChem

 

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An improved procedure for the three-component coupling reaction of aldehydes, amides, and dienophiles (AAD-reaction) has been developed. The use of microwave technology enables the endo-selective synthesis of N-acyl cyclohexenylamines via condensation of readily available aldehydes and amides, and subsequent Diels-Alder reaction with electron-deficient dienophiles in significantly improved yields. Advantageously, there is no need of employing additional solvents and reaction times are drastically reduced compared to similar thermal reactions.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H1024NO – PubChem

 

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DNA-encoded libraries (DELs) are collections of small molecules covalently attached to amplifiable DNA tags carrying unique information about the structure of each library member. A combinatorial approach is used to construct the libraries with iterative DNA encoding steps, facilitating tracking of the synthetic history of the attached compounds by DNA sequencing. Various screening protocols have been developed which allow protein target binders to be selected out of pools containing up to billions of different small molecules. The versatile methodology has allowed identification of numerous biologically active compounds and is now increasingly being adopted as a tool for lead discovery campaigns and identification of chemical probes. A great focus in recent years has been on developing DNA compatible chemistries that expand the structural diversity of the small molecule library members in DELs. This chapter provides an overview of the challenges and accomplishments in DEL technology, reviewing the technological aspects of producing and screening DELs with a perspective on opportunities, limitations, and future directions.

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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H783NO – PubChem