Track topics on Twitter Track topics that are important to you
The reaction mechanism of the cyanide-catalyzed benzoin condensation without protonic solvent assistance has been studied computationally for the first time employing the density functional theory (B3LYP) method in conjunction with 6-31+G(d,p) basis set. Four possible pathways have been investigated. A new proposed pathway on the basis of the Lapworth mechanism is determined to be the dominant pathway in aprotic solvent, in which the formation of the Lapworth's cyanohydrin intermediate is a sequence including three steps assisted by benzaldehyde, clearly manifesting that the reaction can take place in aprotic solvents such as DMSO. In this favorable pathway with six possible transition states located along the potential energy surface, the reaction of the cyanide/benzaldehyde complex with another benzaldehyde to afford an alpha-hydroxy ether is the rate-determining dynamically with the activation free energy barrier of 26.9 kcal/mol, and the step to form cyanohydrin intermediate from alpha-hydroxy ether is partially rate-determining for its relatively significant barrier 20.0 kcal/mol.
This article was published in the following journal.
Name: The journal of physical chemistry. A
An exploration into the origin of chemoselectivity in the NHC-catalyzed cross-benzoin reaction reveals several key factors governing the preferred pathway. In the first computational study to explore ...
Surface defects, such as pores, cracks and scratches are naturally occurring and commonly found on solid surfaces. However, the mechanism by which such imperfections promote surface condensation has n...
First-principles analysis based on density functional theory was performed to compute the electronic and transport properties of a single-walled carbon nanotube in the presence of hydrogen cyanide. A ...
Staphylococcus aureus IsdG catalyzes the final step of staphylococcal iron acquisition from host hemoglobin, whereby host-derived heme is converted to iron and organic products. The Asn7 distal pocket...
Density functional theory has been applied to gain insight into the Cp*Rh(OAc)2-catalyzed C-H activation and intermolecular annulation of benzamide derivatives with allenes. The study shows that the r...
People who has been in a fire accident have been shown often to be cyanide poisoned as well as poisoned with carbon monoxide(CO). According to recommendations from the Danish Health Agency...
The mechanism by which colesevelam HCl lowers glucose is not known. Knowledge of the potential mechanism of action is important for defining the role of the drug among oral antidiabetic a...
SSRI treatment in adults was found to decrease bone density. The use of SSRI among pregnant women with depression or anxiety is extendent and raising. The effect of bone density of the inf...
The purpose of this research is to investigate how using different methods to reduce the energy density of entrees affects daily energy intake in adults. It is hypothesized that reducing t...
The purpose of this study is to investigate the mechanism of autoantibody production during chronic hepatitis C virus (HCV) infection. 10-50% of individuals with HCV have symptoms of mixed...
A white crystalline compound prepared by condensation of benzaldehyde in potassium cyanide and used in organic syntheses. This should not be confused with benzoin gum from STYRAX.
A plant genus in the LAURACEAE family. Lindera benzoin is a source of a balsamic resin called benzoin which is up to 1/3 BENZOIC ACID. This should not be confused with the chemical BENZOIN or the plant STYRAX BENZOIDES.
Hydrogen cyanide (HCN); A toxic liquid or colorless gas. It is found in the smoke of various tobacco products and released by combustion of nitrogen-containing organic materials.
Separation of particles according to density by employing a gradient of varying densities. At equilibrium each particle settles in the gradient at a point equal to its density. (McGraw-Hill Dictionary of Scientific and Technical Terms, 4th ed)
The amount of mineral per square centimeter of BONE. This is the definition used in clinical practice. Actual bone density would be expressed in grams per milliliter. It is most frequently measured by X-RAY ABSORPTIOMETRY or TOMOGRAPHY, X RAY COMPUTED. Bone density is an important predictor for OSTEOPOROSIS.