Ab initio electronic structure calculations with RHF, MP2, and CCSD(T) wave functions have been used to investigate a reaction path for the hydrosilation reaction catalyzed by divalent titanium (modeled by TiH2). Optimized structures and energies are presented. All levels of theory predict a barrierless reaction path compared to a barrier of 78 kcal/mol for the uncatalyzed reaction. The use of ...

Abstract

The difference between Pd and Ni has been investigated based on the Negishi-type oxidative coupling reactions in which reductive elimination was proved to be the rate determining step. Although DFT calculations illustrate that the Pd catalyzed reaction should be faster than the Ni catalyzed reaction under these conditions, kinetic experiments indicate that the reaction rate of Pd and Ni is depe...

a simple extremely fast and efficient approach for the synthesis of substituted indazole ingood to excellent yield catalyzed by using silica sulfuric acid (ssa) in dmso solvent at roomtemperature. this is solid state reaction have been attracting the synthetic organic chemist asthey provided enhance reaction rates, less environmental pollution, greater selectivity, cleanerproducts and manipulat...

The Brønsted acidic ionic liquid ([BMIm]HSO4) catalyzed three-component synthesis of 2H-indazolo[2,1-b]phthalazine-trione derivatives at room temperature. The integrity of the ionic liquid remains reasonably unchanged when it is separated from the reaction mixture by water extraction, as it can be recycled several times without any loss of activity in each of the title syntheses. The products a...

a convenient synthesis of different types of polyfunctional dihydropyrrol-2-ones via one-pot four component reactions of formaldehyde, dialkyl acetylenedicarboxylates and amines, catalyzed by trichloroacetic acid (cl3cco2h) at room temperature has been investigated. the significant advantages of this synthetic method are mild reaction conditions, available and inexpensive material, short reacti...

In this work, kinetics and thermodynamics of esterification reaction were studied. This research investigated the esterification reaction between methanol and acidified oil catalyzed by sulfonated cation exchange resin and proposed a new rate equation for consideration of kinetics of this reaction according to the Langmuir-Hinshelwood mechanism. Thermodynamics and kinetics parameters were calcu...

The mechanistic analysis of catalyst-controlled regiodivergent aza-Morita-Baylis-Hillman reactions vinylcyclopentenone is described. DABCO-catalyzed reaction gives the α-adduct exclusively (red reaction) and DMAP-catalyzed produces γ-adduct selectively (blue reaction). revealed that rate-determining step (RDS) α-selective Mannich-type C−C bond formation step, whereas RDS γ-selective seems to be...

A step-economical synthesis of clinprost is reported that concludes with 3 different transition metal-catalyzed reactions: Pd-catalyzed decarboxylation with allylic rearrangement, Rh-catalyzed diene-ene [2+2+1] reaction, and Ru-catalyzed cross-metathesis reaction. The complexity bestowed to the molecule from these reactions converts a readily accessible ester to clinprost without using protecti...