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Journal articles on the topic 'Reaction paths'

Author: Grafiati

Published: 4 June 2021

Last updated: 5 February 2022

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1

Liu, Jianguo, Zhentao An, Qian Zhang, and Chaoyang Wang. "Thermal Decomposition of Hydroxylamine Nitrate Studied by Differential Scanning Calorimetry Analysis and Density Functional Theory Calculations." Progress in Reaction Kinetics and Mechanism 42, no. 4 (2017): 334–43. http://dx.doi.org/10.3184/146867817x14954764850351.

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The thermal stability and kinetics of hydroxylamine nitrate (HAN) decomposition were studied by differential scanning calorimetry (DSC) and the thermal decomposition reaction mechanism was determined by density functional theory (DFT). With the help of parameter values from the non-isothermal DSC curves of HAN, the thermal decomposition activation energy and pre-exponential constant were obtained by the Kissinger and Ozawa methods. Then, the most probable mechanism function was calculated by the Šatava–Šesták method. Seven different paths for the thermal decomposition mechanism of HAN were for

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2

Melissas, Vasilios S., Donald G. Truhlar, and Bruce C. Garrett. "Optimized calculations of reaction paths and reaction‐path functions for chemical reactions." Journal of Chemical Physics 96, no. 8 (1992): 5758–72. http://dx.doi.org/10.1063/1.462674.

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3

de Buda, P. G., and M. D. Kostin. "Tunneling reactions with two reaction paths." Chemical Physics Letters 127, no. 3 (1986): 219–22. http://dx.doi.org/10.1016/0009-2614(86)80261-5.

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4

Yamabe, Tokio, Cheng-Da Zhao, Masahiko Koizumi, Akitomo Tachibana, and Kenichi Fukui. "Reaction ergodography for dehydrogenation reaction of methanethiol." Canadian Journal of Chemistry 63, no. 7 (1985): 1532–41. http://dx.doi.org/10.1139/v85-261.

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The dehydrogenation reaction paths of methanethiol CH3SH were analyzed by abinitio MO calculations. The geometries and energies of the reactants, transition states, and products have been determined on the singlet potential energy surface of the ground state. We also analyze the similar dehydrogenation reactions of methanol (CH3OH) and ethanol (CH3CH2OH) for the purpose of comparison. The activation energy and the heat of reaction calculated by incorporating the effect of electronic correlation shows that the product H2C=S is chemically more unstable than the product H2C=O. "Reaction ergodogra

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5

Moore, Frederick T. "REGIONAL ECONOMIC REACTION PATHS." Papers in Regional Science 1, no. 1 (2005): 107–10. http://dx.doi.org/10.1111/j.1435-5597.1955.tb01421.x.

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6

Bénichou, O., C. Loverdo, M. Moreau, and R. Voituriez. "Optimizing intermittent reaction paths." Physical Chemistry Chemical Physics 10, no. 47 (2008): 7059. http://dx.doi.org/10.1039/b811447c.

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7

Pastore, Christopher, and Moishe Garfinkle. "The expected time to attain chemical equilibrium from a thermodynamic probabilistic analysis." Canadian Journal of Chemistry 90, no. 3 (2012): 243–55. http://dx.doi.org/10.1139/v11-154.

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Employing a stochastic model, both Planck and Fokker proposed almost a century ago that stoichiometric chemical reactions proceed by a chain mechanism involving discrete reaction steps. To determine whether such a chain mechanism was in fact a valid mechanism for chemical reactions was the subject of a recent study (Garfinkle, M. 2002. J. Phys. Chem. 106A: 490). Using a thermodynamic–probabilistic algorithm the stochastic reaction paths were found to be in excellent agreement with the observed reaction paths plotted from experimental data. This study was then extended to test the conclusions o

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8

Hatanaka, Masashi. "Reaction Paths toward Isocyanate Adducts." Bulletin of the Chemical Society of Japan 82, no. 9 (2009): 1149–51. http://dx.doi.org/10.1246/bcsj.82.1149.

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9

Rotstein, Enrique, and George Stephanopoulos. "Synthesis of chemical reaction paths." Computers & Chemical Engineering 9, no. 5 (1985): 418. http://dx.doi.org/10.1016/0098-1354(85)80016-8.

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10

Langler, Richard Francis. "Unambiguous assessments of reaction paths for selected pericyclic reactions." Química Nova 23, no. 5 (2000): 703–5. http://dx.doi.org/10.1590/s0100-40422000000500021.

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11

Luo, Xincai, Gustavo A. Arteca, and Paul G. Mezey. "Shape analysis along reaction paths of ring opening reactions." International Journal of Quantum Chemistry 40, S25 (1991): 335–45. http://dx.doi.org/10.1002/qua.560400833.

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12

BUERGI, H. B., and V. SHKLOVER. "ChemInform Abstract: Reaction Paths for Nucleophilic Substitution (SN2) Reactions." ChemInform 26, no. 31 (2010): no. http://dx.doi.org/10.1002/chin.199531298.

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13

Bandrauk, Andre D., EL-Wallid S. Sedik, and Chérif F. Matta. "Laser control of reaction paths in ion–molecule reactions." Molecular Physics 104, no. 1 (2006): 95–102. http://dx.doi.org/10.1080/00268970500273983.

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14

Zhao, Wei, Lei Dong, Chao Huang, Zaw Myo Win, and Nian Lin. "Cu- and Pd-catalyzed Ullmann reaction on a hexagonal boron nitride layer." Chemical Communications 52, no. 90 (2016): 13225–28. http://dx.doi.org/10.1039/c6cc05029h.

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15

Meisner, Jan, Max N. Markmeyer, Matthias U. Bohner, and Johannes Kästner. "Comparison of classical reaction paths and tunneling paths studied with the semiclassical instanton theory." Physical Chemistry Chemical Physics 19, no. 34 (2017): 23085–94. http://dx.doi.org/10.1039/c7cp03722h.

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16

Zhu, C. "Geochemical Modeling of Reaction Paths and Geochemical Reaction Networks." Reviews in Mineralogy and Geochemistry 70, no. 1 (2009): 533–69. http://dx.doi.org/10.2138/rmg.2009.70.12.

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17

Mezey, Paul G. "Electron density extrapolation along reaction paths." Journal of Molecular Structure: THEOCHEM 727, no. 1-3 (2005): 123–26. http://dx.doi.org/10.1016/j.theochem.2005.03.037.

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18

Yanai, Takeshi, Tetsuya Taketsugu, and Kimihiko Hirao. "Theoretical study of bifurcating reaction paths." Journal of Chemical Physics 107, no. 4 (1997): 1137–46. http://dx.doi.org/10.1063/1.474459.

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19

Walet, Niels R., Abraham Klein, and G. Do Dang. "Reaction paths and generalized valley approximation." Journal of Chemical Physics 91, no. 5 (1989): 2848–58. http://dx.doi.org/10.1063/1.456954.

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20

TRAILLEUR, JULIEN, SORIN TǍNASE-NICOLA, and JORGE KURCHAN. "MAPPING REACTION PATHS IN PHASE-SPACE." International Journal of Modern Physics B 20, no. 30n31 (2006): 5254–63. http://dx.doi.org/10.1142/s021797920603634x.

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Given a dynamics in configuration or phase-space, it is often important to map the barriers, the separatrices emanating from them, and the current distributions of the reaction paths. We describe a strategy to do this efficiently.

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21

Gosavi, Ratnakar K., Imre Safarik, and Otto P. Strausz. "Molecular orbital studies of carbyne reactions: addition and insertion reaction paths for the reaction." Canadian Journal of Chemistry 63, no. 7 (1985): 1689–93. http://dx.doi.org/10.1139/v85-283.

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Potential energy hypersurfaces have been studied for the [Formula: see text] addition and insertion reactions by abinitio molecular orbital theory. 6-31G basis set was used for complete geometry optimization of CH, C2H4, the cyclopropyl and allyl radicals as well as the reaction intermediates involved, with the RHF open shell SCF method. CI calculations were then performed at the SCF level optimized geometry. Analysis of the potential energy hypersurfaces predicts, in agreement with reported experimental data, a zero activation energy for the addition reaction via a non least motion, asymmetri

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22

Wang, Cheng Jun, Guo Dong Liu, Shan Shan Gong, and Qi Sun. "Reaction Paths upon Reduction of bis(2-(benzoylamino)phenyl)disulfide." Advanced Materials Research 848 (November 2013): 342–45. http://dx.doi.org/10.4028/www.scientific.net/amr.848.342.

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A study on the reaction paths of the reduction of bis (2-(benzoylamino) phenyl) disulfide revealed that both intramolecular cyclization and intermolecular substitution reactions happened upon cleavage of the disulfide bond by triphenylphosphine under acidic condition.

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23

Dunning, Thom H., Elfi Kraka, and Robert A. Eades. "Insights into the mechanisms of chemical reactions. Reaction paths for chemical reactions." Faraday Discussions of the Chemical Society 84 (1987): 427. http://dx.doi.org/10.1039/dc9878400427.

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24

Kim, Yeonjoon, Jin Woo Kim, Zeehyo Kim, and Woo Youn Kim. "Efficient prediction of reaction paths through molecular graph and reaction network analysis." Chemical Science 9, no. 4 (2018): 825–35. http://dx.doi.org/10.1039/c7sc03628k.

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A minimal subnetwork is extracted from a very complex full network upon exploring the reaction pathways connecting reactants and products with minimum dissociation and formation of chemical bonds. Such a process reduces computational cost and correctly predicts the pathway for two representative reactions.

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25

Aguilar-Mogas, Antoni, Xavier Giménez, and Josep Maria Bofill. "Finding reaction paths using the potential energy as reaction coordinate." Journal of Chemical Physics 128, no. 10 (2008): 104102. http://dx.doi.org/10.1063/1.2834930.

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26

Bosch, Enric, Miquel Moreno, José M. Lluch, and Juan Bertrán. "Intrinsic reaction coordinate calculations for reaction paths possessing branching points." Chemical Physics Letters 160, no. 5-6 (1989): 543–48. http://dx.doi.org/10.1016/0009-2614(89)80060-0.

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27

Li, Junyao, Narcisse Tsona, and Lin Du. "The Role of (H2O)1-2 in the CH2O + ClO Gas-Phase Reaction." Molecules 23, no. 9 (2018): 2240. http://dx.doi.org/10.3390/molecules23092240.

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Mechanism and kinetic studies have been carried out to investigate whether one and two water molecules could play a possible catalytic role on the CH2O + ClO reaction. Density functional theory combined with the coupled cluster theory were employed to explore the potential energy surface and the thermodynamics of this radical-molecule reaction. The reaction proceeded through four different paths without water and eleven paths with water, producing H + HCO(O)Cl, Cl + HC(O)OH, HCOO + HCl, and HCO + HOCl. Results indicate that the formation of HCO + HOCl is predominant both in the water-free and

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28

Lu, Jian Yi, Jie Gao, and Cheng Long Meng. "Simulation Studies on Transformation of Mercury during Combustion Process." Advanced Materials Research 1092-1093 (March 2015): 912–16. http://dx.doi.org/10.4028/www.scientific.net/amr.1092-1093.912.

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Mercury is one of important trace heavy metal elements and about 1/3 of mercury in the air comes from emissions of coal-fired flue gas. In this study, we simulated mercury’s 4 important reactions of the oxidation kinetics mechanism and got every reactions’ rate variations; meanwhile we studied the kinetics of four reactions and got the reacting paths, five pre-exponential factor in different temperatures, reaction activation energy change and reaction rate constant change, a relatively comprehensive homogeneous oxidation model established. Through the above simulation study, the kinetics and t

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29

Best, R. B., and G. Hummer. "Reaction coordinates and rates from transition paths." Proceedings of the National Academy of Sciences 102, no. 19 (2005): 6732–37. http://dx.doi.org/10.1073/pnas.0408098102.

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30

Pliego, Josefredo R., and Wagner B. De Almeida. "Reaction Paths for Aqueous Decomposition of CCl2." Journal of Physical Chemistry 100, no. 30 (1996): 12410–13. http://dx.doi.org/10.1021/jp961142b.

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31

Bellville, Dennis J., and Nathan L. Bauld. "Theoretical reaction paths for cation radical cycloadditions." Tetrahedron 42, no. 22 (1986): 6167–73. http://dx.doi.org/10.1016/s0040-4020(01)88077-7.

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32

Wu, Zhennan, John M. Stadlbauer, and David C. Walker. "Different reaction paths taken by hydrogen isotopes." Journal of the American Chemical Society 114, no. 10 (1992): 3988–89. http://dx.doi.org/10.1021/ja00036a063.

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33

Komatsuzaki, Tamiki, and R. Stephen Berry. "Regularity in chaotic reaction paths. I. Ar6." Journal of Chemical Physics 110, no. 18 (1999): 9160–73. http://dx.doi.org/10.1063/1.478838.

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34

Lasorne, B., G. Dive, D. Lauvergnat, and M. Desouter-Lecomte. "Wave packet dynamics along bifurcating reaction paths." Journal of Chemical Physics 118, no. 13 (2003): 5831–40. http://dx.doi.org/10.1063/1.1553978.

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35

Quapp, Wolfgang. "Chemical reaction paths and calculus of variations." Theoretical Chemistry Accounts 121, no. 5-6 (2008): 227–37. http://dx.doi.org/10.1007/s00214-008-0468-x.

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36

Stach�, L�szl� L., and Mikl�s I. B�n. "A global strategy for determining reaction paths." Theoretica Chimica Acta 83, no. 5-6 (1992): 433–40. http://dx.doi.org/10.1007/bf01113066.

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37

Banisch, Ralf, and Eric Vanden-Eijnden. "Direct generation of loop-erased transition paths in non-equilibrium reactions." Faraday Discussions 195 (2016): 443–68. http://dx.doi.org/10.1039/c6fd00149a.

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A computational procedure is proposed to generate directly loop-erased transition paths in the context of non-equilibrium reactions, i.e. reactions that occur in systems whose dynamics is not in detailed balance. The procedure builds on results from Transition Path Theory (TPT), and it avoids altogether the need to generate reactive trajectories, either by brute-force calculations or using importance sampling schemes such as Transition Path Sampling (TPS). This is computationally advantageous since these reactive trajectories can themselves be very long and intricate in complex reactions. The

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38

Chandrawat, Uttra, Aditya Prakash, and Raj N. Mehrotra. "Kinetics and mechanism of the oxidation of the sulphite ion by the Mn(III)–cydta complex ion." Canadian Journal of Chemistry 73, no. 9 (1995): 1531–37. http://dx.doi.org/10.1139/v95-190.

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The reinvestigated oxidation of S(IV), HSO3−/SO32−ions, by [Mn(cydta)(OH)]− confirmed that S(IV) is oxidized in two parallel paths; the order with respect to [S(IV)] is one in one of the paths and two in the other. The nature of the dependence of the rate on [H+] is also confirmed. However, the rapid scan of the reaction mixture and measurement of the initial absorbance of the reaction mixture at different wavelengths at the beginning of the reaction suggest an outer-sphere mechanism. The rate parameters are of the same order as obtained in known reactions of an outer-sphere mechanism and this

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39

Liao, James C., and Edwin N. Lightfoot. "Characteristic reaction paths of biochemical reaction systems with time scale separation." Biotechnology and Bioengineering 31, no. 8 (1988): 847–54. http://dx.doi.org/10.1002/bit.260310813.

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40

Lamberts, T. "From interstellar carbon monosulfide to methyl mercaptan: paths of least resistance." Astronomy & Astrophysics 615 (July 2018): L2. http://dx.doi.org/10.1051/0004-6361/201832830.

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The 29 reactions linking carbon monosulfide (CS) to methyl mercaptan (CH3SH) via ten intermediate radicals and molecules have been characterized with relevance to surface chemistry in cold interstellar ices. More intermediate species than previously considered are found likely to be present in these ices, such as trans- and cis-HCSH. Both activation and reaction energies have been calculated, along with low-temperature (T > 45 K) rate constants for the radical-neutral reactions. For barrierless radical-radical reactions on the other hand, branching ratios have been determined. The combinati

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41

Xia, Jingjing, and Ping Wu. "A computational study on the thermal decomposition of di(tri)thiocarbonates." Journal of Theoretical and Computational Chemistry 15, no. 07 (2016): 1650061. http://dx.doi.org/10.1142/s0219633616500619.

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Alkyl methyl di(tri)thiocarbonates can be thermally decomposed into alkenes. In this paper, theoretical calculations were used to calculate the thermal decomposition procedures. Six compounds, including ethyl, isopropyl and [Formula: see text] dithiocarbonate and trithiocarbonate, were examined. For each decomposition, nine possible paths were considered, including the paths leading to the desired alkene products, as well as rearrangement and elimination reactions. This calculation was performed with the MP2/6-31G(d) method. Wiberg bond indices were also calculated to further reveal the reacti

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42

Baldridge, Kim K., Mark S. Gordon, Rozeanne Steckler, and Donald G. Truhlar. "Ab initio reaction paths and direct dynamics calculations." Journal of Physical Chemistry 93, no. 13 (1989): 5107–19. http://dx.doi.org/10.1021/j100350a018.

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43

Reichert, K., O. Oreshina, R. Cremer, and D. Neuschütz. "Reaction paths in the system Al2O3–hBN–Y." Applied Surface Science 179, no. 1-4 (2001): 138–42. http://dx.doi.org/10.1016/s0169-4332(01)00290-2.

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44

Tsuchida, Noriko, and Shinichi Yamabe. "Reaction Paths of Tautomerization between Hydroxypyridines and Pyridones." Journal of Physical Chemistry A 109, no. 9 (2005): 1974–80. http://dx.doi.org/10.1021/jp040451w.

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45

Rich, Steven H., and George J. Prokopakis. "Multiple routings and reaction paths in project scheduling." Industrial & Engineering Chemistry Research 26, no. 9 (1987): 1940–43. http://dx.doi.org/10.1021/ie00069a037.

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46

Warschkow, O., N. J. Curson, S. R. Schofield, et al. "Reaction paths of phosphine dissociation on silicon (001)." Journal of Chemical Physics 144, no. 1 (2016): 014705. http://dx.doi.org/10.1063/1.4939124.

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47

Arteca, Gustavo A., and Paul G. Mezey. "Analysis of molecular shape changes along reaction paths." International Journal of Quantum Chemistry 38, no. 5 (1990): 713–26. http://dx.doi.org/10.1002/qua.560380512.

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48

Park, Sanghyun, Melih K. Sener, Deyu Lu, and Klaus Schulten. "Reaction paths based on mean first-passage times." Journal of Chemical Physics 119, no. 3 (2003): 1313–19. http://dx.doi.org/10.1063/1.1570396.

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49

Minyaev, Ruslan M. "Multiplicity of the inversion reaction paths for PF3." Journal of Molecular Structure: THEOCHEM 262 (October 1992): 79–85. http://dx.doi.org/10.1016/0166-1280(92)85100-y.

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50

Karabashev, S., and Th Wolf. "Reaction paths during melt texturing of YBa2Cu3O7 − x." Materials Letters 16, no. 6 (1993): 331–36. http://dx.doi.org/10.1016/0167-577x(93)90203-a.

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