the reaction of ch₃nh₂ with o₂ on the singlet potential energy surfaces (pes) was carried out using the b3lyp, ccsd(t) and g3b3 theoretical approaches along with 6-311++g(3df,3pd) basis set. the suggested mechanism for the title reaction consists of one pre-reactive complex. from the pre-reactive complex, nine types of products, ch2nh+h2o2, ch3nh+ooh, nh2cho+h2o, ch2nho+h2o, nh3+hcooh, ch2nh+h2...

the catalytic highly regio-, diastereo-, and enantioselective synthesis of a small library of spiropyrrolizidineoxindolesvia a four-component 1,3-dipolar cycloaddition reaction of azomethine ylides, derived from isatin, with electron-deficient dipolarophilewas described. the process occurs at room temperature in aqueous ethanol as a green solvent and in the presence of a bidendatebis(imine)–cu(...

Copper(II)  complex  [Cu(dmbt)2(H2O)](ClO4)2 (1)  was  prepared  from  the  reaction  of  copper(II) perchlorate  hexahydrate  with  2,2'-dimethyl-4,4'-bithiazole  (dmbt)  ligand  in  methanol  at  ambient temperature. The complex was quantitatively and qualitatively characterized by elemental analysis, absorption  and  infrared  spectrometries.  Complex  [Cu(DMSO)5](ClO4)2 (2)  was  also  synt...

The application of organoaluminium compounds as components of organometallic or complex systems is connected with a knowledge of their reactions with electron donors. Reactions with nitriles, ketones, esters, ethers, alkyl chlorides, vinyl chloride, and acid chlorides as the electron donors were investigated. The first stage of the reaction of an organoaluminium compound with an electron donor ...

The protein hydrolysis mechanism by the HIV-1 protease (HIV-1 PR) was studied using ab initio molecular orbital calculations with a model compound. The initial model compound was constructed based on the result of a 100 ps molecular dynamics (MD) simulation of the enzyme-substrate (ES) complex under physiologic conditions. This study suggests that the hydrolysis mechanism of the Phe-Pro peptide...

introduction: the mechanism of action and metabolism of clozapine, a complex drug used in psychopharmacology, is not completely understood. the effects of this compound in human body are related to some interactions with serotonin and dopamine neurotransmitter receptors. to further elucidate the mechanism of action and to support ongoing drug metabolism studies, [14c] clozapine with suitable ra...

The different steps of the human Top1 (topoisomerase I) catalytic cycle have been analysed in the presence of a pentacyclic-diquinoid synthetic compound. The experiments indicate that it efficiently inhibits the cleavage step of the enzyme reaction, fitting well into the catalytic site. Surprisingly the compound, when incubated with the binary topoisomerase-DNA cleaved complex, helps the enzyme...

By the use of an N-heterocyclic carbene copper(I) complex as a catalyst, the boracarboxylation of various alkynes (e.g., diaryl alkynes, aryl/alkyl alkynes, and phenylacetylene) with a diborane compound and carbon dioxide has been achieved for the first time, affording the α,β-unsaturated β-boralactone derivatives regio- and stereoselectively via a borylcupration/carboxylation cascade. Some imp...