Progress in Reaction Kinetics and Mechanism (PROG REACT KINET MEC)

Journal description

Now in its 29th Volume, Progress in Reaction Kinetics and Mechanisms is published four times a year. It presents in-depth reviews of topics of current interest. It brings together work from many sources and thus provides a handy source of reference.

Current impact factor: 0.35

Impact Factor Rankings

2015 Impact Factor Available summer 2015
2013 / 2014 Impact Factor 0.351
2012 Impact Factor 0.373
2011 Impact Factor 0.761
2010 Impact Factor 0.45
2009 Impact Factor 0.821
2008 Impact Factor 0.44
2007 Impact Factor 0.375
2006 Impact Factor 0.25
2005 Impact Factor 0.714
2004 Impact Factor 1.15
2003 Impact Factor 0.773
2002 Impact Factor 1.737

Impact factor over time

Impact factor

Additional details

5-year impact 0.41
Cited half-life 0.00
Immediacy index 0.07
Eigenfactor 0.00
Article influence 0.08
Website Progress in Reaction Kinetics and Mechanism website
ISSN 1468-6783
OCLC 42052171
Material type Periodical, Internet resource
Document type Journal / Magazine / Newspaper, Internet Resource

Publications in this journal

  • [Show abstract] [Hide abstract]
    ABSTRACT: C20 nanofullerene and its derivatives, as the smallest carbon cages, are amongthe most important compounds in the field of nanoscience. As a result, it is very important to find a procedure to functionalise these precious compounds to exploit their numerous benefits. So, in this study, the process was investigated of adding a functional group to one of the C20 fullerene derivatives, via its open [5,5] cycloaddition reaction with 4-pyridine nitrile oxide. This showed that the open [5,5] cycloaddition reaction between 4-pyridine nitrile oxide and C18NB fullerene takes place with sufficient speed that would need no catalyst. According to the calculations, a highly asynchronous concerted mechanism operates in this reaction. It seems that oxygen–boron interaction causes the mechanism to be asynchronous. All calculations were performed at the B3LYP/6-311G(d,p) level of theory.
    Progress in Reaction Kinetics and Mechanism 04/2015; 40(2). DOI:10.3184/146867815X14262612008408
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    ABSTRACT: The kinetics and mechanism of the adsorption and dissociation of nitrogen monoxide (NO) into N2 and O2 molecules on a tungsten oxide nanocrystalline surface have been studied. Calculations were carried out using the framework of density functional theory (DFT) with the ONIOM method at the (B3LYP/LANL2DZ:UFF) level. In this study, four models of the dissociation have been proposed and investigated theoretically. Density of states (DOS) spectral analysis showed that the Fermi level is shifted to higher values and confirmed the effective interaction between the nanocrystal and adsorbate. The band gap is also reduced after adsorption. Quantum reactivity indices showed that the chemical hardness was reduced after adsorption, which corresponds to the reduction in band gap. The electronic chemical potential has been shifted to more positive values while the electrophilicity of the surface has been reduced, both after adsorption. These parameters predict that charge transfers to the surface. Considering the activation energy, the first and second proposed models provide the most probable route of NO decomposition. Finally, from a comparison between the decomposition and oxidation processes, it is confirmed that NO oxidation is preferred.
    Progress in Reaction Kinetics and Mechanism 04/2015; 40(2). DOI:10.3184/146867815X14259975542399
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    ABSTRACT: The catalytic performance of SAPO-34 catalysts which were synthesised hydrothermally under different conditions was investigated in methanol-to-olefins reactions. The significance of template, silicon sources and crystallisation time on catalytic performance, and deactivation of SAPO-34 catalysts, were studied. High methanol conversion and yield of light olefins were obtained over the nano-sized catalyst synthesised with tetraethylammonium hydroxide as template source and tetraethyl orthosilicate as silica source with a crystallisation time of 24 h, owing to its higher crystallinity and smaller crystal size. The SAPO-34 catalysts with larger sizes of crystals deactivate rapidly, while smaller crystals retain their activity for a longer time.
    Progress in Reaction Kinetics and Mechanism 04/2015; 40(2). DOI:10.3184/146867815X14259911851198
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    ABSTRACT: The inclusion complex formation of nereistoxin (NTX) with cucurbit[7] uril (CB[7]) in aqueous solution was investigated by competitive binding of palmatine (PAL) fluorescent probe. The CB[7]–PAL complex exhibited high fluorescence in aqueous solution, which was quenched in the presence of NTX. This is due to the extrusion of PAL from the CB[7] cavity into the aqueous phase by NTX. The association constants (K) for the inclusion complexation of the host and guest were determined. The encapsulation of NTX and PAL as they compete for occupancy of the CB[7] cavity was studied using absorption, spectrofluorimetry, 1H NMR, and molecular modelling calculations.
    Progress in Reaction Kinetics and Mechanism 04/2015; 40(2). DOI:10.3184/146867815X14259921730902
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    ABSTRACT: Pt/Al2O3 catalyst was prepared from a cetyltrimethylammonium bromide (CTAB)/n-butanol/cyclohexane water-in-oil (w/o) microemulsion. The preparation conditions of Pt/Al2O3 catalyst were investigated and are discussed in detail. Transmission electron microscopy (TEM) showed uniform Pt nanoparticles (about 3 nm) with high dispersion in the catalyst. The Pt/Al2O3 catalyst exhibited excellent catalytic properties in the liquid-phase hydrogenation of o-chloronitrobenzene (o-CNB) to o-chloroaniline (o-CAN). After 60-min reaction at normal pressure and 303 K, the conversion of o-CNB was 81.1% and the selectivity to o-CAN was 96.2%. Kinetic study showed o-CNB hydrogenation to be a first-order reaction with an apparent activation energy of 56.37 kJ mol-1. The microemulsion-derived catalyst shows a higher catalytic activity than an impregnation-drived catalyst.
    Progress in Reaction Kinetics and Mechanism 04/2015; 40(2). DOI:10.3184/146867815X14262622455960
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    ABSTRACT: The electrochemical oxidation of quinizarine has been studied in the presence of methyl cyanoacetate and ethyl cyanoacetate acting as a nucleophile in acetate buffer solution mixed with ethanol (30/70 v/v) using cyclic voltammetry and controlled-potential coulometry methods. The results revealed that anthracene- 1,4,9,10-tetraone derived from the electro-oxidation of quinizarin participates in 1,4-Michael addition reactions with cyanoacetate derivatives. The adducts formed convert to the corresponding benzofuran derivatives through an ECC (Electrochemical, Chemical, Chemical reaction) mechanism. In the present study, benzofuran derivatives were synthesised in good yields using controlled potential electro-oxidation at three graphite electrode in an undivided cell under mild conditions.
    Progress in Reaction Kinetics and Mechanism 03/2015; 40(2).
  • [Show abstract] [Hide abstract]
    ABSTRACT: The kinetics and mechanism of nitrogen monoxide (NO) adsorption and oxidation on a tungsten oxide nanocrystalline surface have been studied. First principle calculations were performed within the framework of density functional theory with the ONIOM method at the (B3LYP/LANL2DZ:UFF) level. The activation energy for the rate-determining step of the reaction was determined as 0.45 eV. NBO analysis confirmed that charge transfer has occurred from the adsorbate to the surface. Density of state spectral analysis showed that the Fermi level was shifted to higher values and confirmed the effective interaction between the nanocrystal and adsorbate. HOMO–LUMO analysis showed that crystal band gap was reduced after adsorption. Quantum reactivity indices showed that the chemical hardness was reduced after adsorption which corresponded to the band gap reduction. The electronic chemical potential was shifted to more positive values while the electrophilicity of the surface was reduced after adsorption. These parameters predict that charge transfer has occurred to the surface.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14204818379214
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    ABSTRACT: The adsorption kinetics of adenine and adenosine on a ligand-exchange matrix, carboxymethyl diaminoethane poly(vinyl chloride) in cobalt form (cobalt-CMEDA-PVC), have been studied in a fixed-bed column system. The initial ligand concentrations ranged between 1.25x10-5 and 2.0x10-4 mol L-1. The kinetic studies were carried out spectrophotometrically, in order to determine the rate-controlling step of the adsorption. The kinetic data of the single-component systems were acquired from the breakthrough curves of the ligands on the basis of the equivalent points method. In this study, the homogeneous diffusion model was adapted to a fixed-bed column system to describe the differentiation in the ligand concentration of the effluent, beginning from breakthrough point as a function of time. The results obtained for the adsorption kinetics indicated that the diffusion step plays a significant role in the adsorption kinetics of the ligands, due to the fact that the adsorption performance was strongly affected by the initial concentration of ligands.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14199388748264
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    ABSTRACT: The kinetics of the entire process of the SAPO-34 catalyst for the transformation of methanol into olefins in the 400–450 °C range has been established by using the experimental data obtained in an isothermal fixed bed reactor. The model considers the activity change of SAPO-34 zeolite with time on stream. The activity of the catalyst consists of two parts: the stabilisation activity (while methanol is fully transformed) and the deactivation activity (while methanol is not all transformed). According to the activity of the catalyst, this study measured the evolution of each olefin with time on stream respectively.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14212355041079
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    ABSTRACT: Electrochemical oxidation of catechol has been studied in the presence of thioacetamide (TAM) in a phosphate buffer solution (0.2 mol L-1, pH=6.0) at the surface of glassy carbon electrode by means of cyclic voltammetry. After the cyclic voltammetric investigation of the reaction mechanism of TAM with catechol, TAM has been determinated by means of the differential pulse voltammetry technique. The results showed that the cathodic peak current of catechol reduced in the presence of various concentrations of TAM and that catechol can participate in a 1,4-Michael addition reaction with TAM under an EC mechanism. The decreasing of the cathodic current of catechol showed a linear relationship with the TAM concentration that can be used for the determination of TAM with a detection limit less than 3 μmol L-1.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14199576102955
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    ABSTRACT: The decomposition processes and reactivity of C4F9OCH2O• radical formed from C4F9OCH3(HFE-7100) have been studied by density function theory computational methods. All calculations were performed at B3LYP and mPW1PW91 levels of theory with the 6-311G(d, p) basis set. The calculated barrier heights were further improved by QCISD(T)/6-31G(d)//MP2/6-31G(d) methodology to obtain better rate constants. Five possible pathways were investigated: reaction with O2, reaction with OH radical, C-O bond dissociation, release of H radical and finally rearrangement of the radical and then C-O bond cleavage with energy barriers of 6.35 (6.09) [12.12], 12.85 (16.87) [7.51], 17.05 (21.77) [28.34], 20.3 (20.75) [18.13], 32.60 (31.50) [32.63] and 16.07 (18.73) [20.04] kcal mol-1, respectively (the values in the parentheses for mPW1PW91 and in the brackets for the QCISD(T) method). Rate constants were calculated by utilising canonical transition state theory in the temperature range of 200–400 K and 1 atm pressure, and Arrhenius diagrams were plotted. The results showed that H elimination and H abstraction pathways are dominant for degradation of C4F9OCH2O• radical in the atmosphere. A smooth transition from the reactants to products on the corresponding potential energy surface was confirmed by intrinsic reaction coordinate calculations.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14199389791508
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    ABSTRACT: The solvent effects on the reaction of 1-fluoro-2,4-dinitrobenzene with aniline was studied in various compositions of molecular-molecular solvent mixtures and molecular solvent-2-hydroxyethylammonium formate mixtures as media containing an ionic liquid. A mounting trend with the mole fraction of water in aqueous solution of alcohols up to a maximum at a mole fraction of 0.9 with respect to water was found, but a mild decrease with the mole fraction of ethyl acetate in methanol–ethyl acetate mixtures. A similar increasing trend was observed with increasing methanol, ethanol, 2-propanol and dimethylsulfoxide content in the mixtures containing the ionic liquid. Solvent effect investigations based on linear free energy relationship confirm that polarity has a major effect in molecular-molecular solvent mixtures, whereas polarity and hydrogen–bond acceptor ability were the dominant factors on reaction rate in molecular-ionic solvent mixtures. A nonlinear free energy relationship based on the preferential solvation hypothesis showed differences between the microsphere solvation of the solute and the bulk composition of the solvents. In these mixtures, the intermediate of the reaction was preferentially solvated by the ionic liquid.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14212355041150
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    ABSTRACT: The thermal stability and decomposition kinetics of riboflavin were investigated by nonisothermal thermogravimetric analysis (TGA) experiments in an inert atmosphere. For kinetic analysis, riboflavin was heated from room temperature to 800 °C with five different heating rates (5,10,15,20 and 30°C min-1). From the thermal decomposition process, it was found that there are two main stages of pyrolysis. In the DTG thermograms, the temperature peaks at maximum weight loss rate changed with varying heating rate. The kinetic parameters of decomposition including apparent activation energy (E a) and lnA (pre-exponential factor) under an inert atmosphere have been evaluated from the model-free isoconversion methods of Kissinger–Akahira–Sunose (KAS), Flynn–Wall–Ozawa (FWO) and Friedman over the whole temperature domain. It was found that values of E a and lnA decrease with increasing conversion (α). The reaction order does not have a significant influence on the process because of the high value of the pre-exponential factor. The apparent activation energy distributions with conversion calculated by these methods ranged between 15.18 and 236.55 kJ mol-1, and varied over a broad range in a complex manner depending on the heating rate.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14212355041033
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    ABSTRACT: Electro-oxidation of catechol derivatives has been studied in the presence of N-methylbenzylamine as nucleophile in phosphate buffer (c=0.15 M, pH=7)/ethanol solution using cyclic voltammetry and controlled-potential coulometry (CPC). Voltammetric data indicate that a 1,4-Michael addition of N-methylbenzylamine from its NH group to the electrochemically derived o-quinone via an ECE mechanism has occurred. Moreover, the progress of coulometry confirmed our electrochemical mechanism. The electrochemical synthesis of quinone derivatives has been successfully accomplished using CPC in a two-compartment cell and the products were characterised by FTIR and NMR spectroscopy and elemental analysis.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14199390979580
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    ABSTRACT: Hetero-/homogeneous micro-combustion of fuel-lean hydrogen–air mixtures in the plane channel containing a Pt/γ-Al2O3 catalyst washcoat was investigated numerically with detailed chemical kinetic mechanisms. The main theme of the paper is assessing the relative significance of the H2 gas-phase reaction as compared with catalytic reaction at different plane channel heights H, inlet mass fluxes J, and equivalence ratios  in plane micro-channels. The numerical model of micro-combustion was employed, which included detailed gas-phase and surface catalytic reaction mechanisms, heat transfer mechanisms, and diffusion of multi-component species. In order to sustain micro-combustion of fuel-lean hydrogen–air mixtures over Pt/γ–Al2O3 in the range of operating conditions, the solid wall temperature of the micro-combustors was maintained at 1400 K. In plane micro-channels, as the channel dimension is decreased, the micro-combustion characteristics of hydrogen–air mixtures are significantly impacted due to radical and effective heat losses to the walls. However, the catalytic walls contribute to sustain the H2 gas-phase reaction in the micro-channels by decreasing heat losses to the walls due to the exothermic surface catalytic reaction, which also restrains the H2 gas-phase reaction by extracting radicals owing to typically high absorption rates of the above-mentioned species at the walls. Therefore, the detailed radical chain reaction mechanisms can be significantly changed by the presence of surface catalytic reaction (wall reaction), and the radical accumulation in the gas-phase can be restrained. In the present work, the effects of the above-mentioned three key parameters on the interaction between the surface catalytic and gas-phase reactions are discussed. For fuel-lean hydrogen–air mixtures, in each case, the limiting values of the plane channel height, inlet mass flux, and equivalence ratio beyond which the gas-phase reaction become negligible as compared with the surface catalytic reaction are explored. The computational results indicate that variation of the hydrogen–air inlet mass flux at constant inlet equivalence ratio and plane channel height alters the balance between the diffusive and convective mass fluxes. Finally, the equivalence ratio of the hydrogen–air mixtures significantly effects the contribution of the H2 gas-phase reactions to the entire H2 conversion.
    Progress in Reaction Kinetics and Mechanism 01/2015; 40(1). DOI:10.3184/146867815X14212355041114
  • Progress in Reaction Kinetics and Mechanism 12/2014; 39(4):328-340.
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    ABSTRACT: N,N-bis(2-hydroxyl ethyl) Pongamia glabra oil fatty amide (HEPA) was synthesised by the aminolysis of pongamia oil. The structural elucidation of HEPA was carried out by FTIR, 1H NMR and 13C NMR spectroscopy. Physicochemical studies were carried out by standard laboratory methods. Melting point of pongamia glabra oil and HEPA was measured through differential scanning calorimetry. Thermogravimetry/differential thermogravimetry analysis (TG/DTGA) was used to evaluate the thermal and kinetic behaviour of synthesised HEPA in nitrogen atmosphere under non-isothermal conditions with heating rates of 5, 10, 20, and 30 °C min–1. The TG curves of polymers at four heating rates were approximately in the same shape which indicated that mass loss is independent of heating rate. Obtained TGA data were analysed by the means of model-free isoconversional methods using Flynn – Wall – Ozawa and Kissinger – Akahira – Sunoseon applications on the whole range of temperature, and were found to be consistent. It was found that at the end of the decomposition process, the value of activation energy increases.
    Progress in Reaction Kinetics and Mechanism 12/2014; 39(4). DOI:10.3184/146867814X14119877086364