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
The detailed mechanism of the cyanide catalyzed synthesis of benzoxazole from 2-aminophenol and benzaldehyde was investigated in depth using Density Functional Theory (DFT). The metal-free aerobic oxi...
Mechanistic study has been carried out on the B(C6F5)3-catalyzed amine alkylation with carboxylic acid. The reaction includes acid-amine condensation and amide reduction steps. In condensation step, t...
Self-catalyzed growth of III-V nanowires has drawn plenty of attention due to the potentials of integration in current Si-based technologies. The homoparticle-assisted vapor-liquid-solid growth mechan...
A new method for the synthesis of 2-vinylindole-3-acetic acid derivatives from aldimines, which are derived from 2-aminocinnamic acid derivatives and alpha,beta-unsaturated aldehydes, via a cyanide-ca...
The intermolecular or intramolecular asymmetric benzoin reaction was catalyzed by a small amount of N-heterocyclic carbene (NHC) (0.2-1 mol %) under solvent-free conditions. The solvent-free intramole...
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...
Acute kidney injury is a common complication of severe Plasmodium knowlesi malaria, and an important contributor to mortality. The exact pathogenic mechanisms of AKI in knowlesi malaria a...
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...
Schizophrenia is a disease of young adults that affects 1% of the general population. According to numerous studies, it has been estimated that between 50% and 80% of patients with schizop...
The purpose of this study is to compare the effect of pretreatment with two different ablative laser modalities, a CO2 laser and an Er:YAG laser, and to assess the role of laser density in...
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.