منابع مشابه
Theoretical study on the mechanism of hydromethoxylation catalyzed by palladium(II) complex
Palladium (II) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. During the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-Markovnikov). In this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (MVK), being catalyzed by Pd, has been theoretically investigated in detail. Using quantum mechanical approach,...
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In this study the interaction of cis-PtCl2(NH3)2 complex and graphene were investigated with MPW1PW91method in gas and solvent phases. The solvent effect was examined by the self-consistent reaction fieldtheory (SCRF) based on Polarizable Continuum Model (PCM). The selected solvents were chloroform,chlorobenzene, bromoethane, dimethyldisulfide, and dichloroethane. The solvent ...
متن کاملTheoretical study on the mechanism of hydromethoxylation catalyzed by palladium(II) complex
Palladium (II) coordination complexes catalyze the reaction of alcohols with ketones to yield ethers. During the catalytic cycle, the alcohol adds selectively to the β-carbon (anti-Markovnikov). In this work, mechanism and kinetics for the reaction of methanol with methyl vinyl ketone (MVK), being catalyzed by Pd, has been theoretically investigated in detail. Using quantum mechanical approach,...
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The structure and relative stability of Molybdata-Phosphonic Acid (MP) Complex in different solventshave been carried out using Density Functional Theory (DP[) methods. The methods me used forcalculations are B3LYP and 83PW91. that have been studied in two series of basis sets: D95"and 6-31+0(cl,p) for hydrogen and oxygen atoms; LANL2OZ for Mn and Phosphorus. Predicted geometw and relativestabi...
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ژورنال
عنوان ژورنال: ChemInform
سال: 2005
ISSN: 0931-7597,1522-2667
DOI: 10.1002/chin.200524005