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Статті в журналах з теми "Reaction Mechanism - Theoretical Study"

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Автор: Grafiati

Опубліковано: 7 вересня 2023

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1

Wang, Zhi-Xiang, Ming-Bao Huang. та Ruo-Zhuang Liu. "Theoretical study on the insertion reaction of CH(X2Π) with CH4". Canadian Journal of Chemistry 75, № 7 (1 липня 1997): 996–1001. http://dx.doi.org/10.1139/v97-119.

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Анотація:

The CH + CH4 reaction has been studied by means of ab initio molecular orbital calculations incorporating electron correlation with Møller–Plesset perturbation theory up to second and fourth orders with the 6-31G(d,p) and 6-311++G(2d,p) basis sets. An energetically feasible insertion reaction path has been found in the potential energy surface that confirms the experimental proposal for the mechanism of the CH + CH4 reaction. The feature of the mechanism for the CH + CH4 insertion reaction is found to be different from the feature of the mechanisms for the CH + NH3, CH + H2O, and CH + HF insertion reactions, but somewhat similar to that for the CH2 + CH4 insertion reaction. Energetic results for the CH + CH4 reactions are in agreement with experiment. Keywords: CH radical, methane, reaction mechanism.

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2

Chen, Shi-Lu, Wei-Hai Fang, and Fahmi Himo. "Theoretical Study of the Phosphotriesterase Reaction Mechanism." Journal of Physical Chemistry B 111, no. 6 (February 2007): 1253–55. http://dx.doi.org/10.1021/jp068500n.

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3

Himo, Fahmi, Jing-Dong Guo, Agnes Rinaldo-Matthis, and Pär Nordlund. "Reaction Mechanism of Deoxyribonucleotidase: A Theoretical Study." Journal of Physical Chemistry B 109, no. 42 (October 2005): 20004–8. http://dx.doi.org/10.1021/jp0546150.

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4

Suhail, Mohammad, Sofi Danish Mukhtar, Imran Ali, Ariba Ansari, and Saiyam Arora. "Theoretical DFT study of Cannizzaro reaction mechanism: A mini perspective." European Journal of Chemistry 11, no. 2 (June 30, 2020): 139–44. http://dx.doi.org/10.5155/eurjchem.11.2.139-144.1975.

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Анотація:

In regards to the Cannizzaro reaction and its peculiar mechanism, some researchers have presented a free radical mechanism for the Cannizzaro reaction, while others have found that it is feasible through an ionic mechanism, but the actual mechanism has not been finalized yet. The researchers have given the proof of both the mechanisms through their papers published. Actually, Cannizzaro reaction may occur through both mechanisms depending on both molecular structure and different conditions which are yet to be explained. Recently published papers describe that free radical mechanism occurs only in a heterogeneous medium, while an ionic mechanism occurs in a homogeneous medium. We revealed no explanation of the molecular structure-based reason, responsible for a radical or an ionic mechanism. The present paper reviews not only homogeneous/heterogeneous medium conditions but also molecular structure-based facts, which may be responsible for the Cannizzaro reaction to occur through the radical or ionic mechanism, and that may be acceptable to the scientific society. Besides, Density Functional Theory study using Gaussian software was also involved in the explanation of the molecular structure, responsible for one of the two mechanisms. Also, the present paper specifies all points related to future perspectives on which additional studies are required to understand the actual mechanism with a definite molecular structure in the different reaction media.

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5

Amano, Tatsuo, Noriaki Ochi, Hirofumi Sato, and Shigeyoshi Sakaki. "Oxidation Reaction by Xanthine Oxidase. Theoretical Study of Reaction Mechanism." Journal of the American Chemical Society 129, no. 26 (July 2007): 8131–38. http://dx.doi.org/10.1021/ja068584d.

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6

YU, LINGJUAN, DACHENG FENG, MAOXIA HE, RUI LI та ZHENGTING CAI. "THEORETICAL STUDY ON HYDROLYSIS MECHANISM OF β-PHOSPHOLACTAMS". Journal of Theoretical and Computational Chemistry 05, spec01 (січень 2006): 421–31. http://dx.doi.org/10.1142/s0219633606002362.

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The neutral hydrolysis mechanisms of a simple β-phospholactam with and without water-assisted reaction have been studied by using quantum chemical method at HF/6-31G**, MP2/6-31G** and B3LYP/6-31G** levels, respectively. The reaction can proceed by two different mechanisms: concerted and stepwise. There are two pathways in stepwise, i.e. pathway a and b, and the energy barriers of them are close. The energy barriers of water-assisted hydrolysis of β-phospholactam are obviously lower than those of no-water-assisted hydrolysis system. The energy barriers of stepwise mechanism are much lower than those of the concerted pathway in both cases. The solvent effects have been considered by means of a polarizable continuum model. The hydrolysis mechanism of β-phospholactam with that of the β-lactam and β-sultam was compared.

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7

Wu, Nan-Nan, Shun-li OuYang, and Liang Li. "Theoretical Study of C2H5 + NCO Reaction: Mechanism and Kinetics." Journal of Chemistry 2018 (2018): 1–8. http://dx.doi.org/10.1155/2018/3036791.

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Анотація:

Theoretical investigations are performed on mechanism and kinetics of the reactions of ethyl radical C2H5 with NCO radical. The electronic structure information of the PES is obtained at the B3LYP/6-311++G(d,p) level of theory, and the single-point energies are refined by the CCSD(T)/6-311+G(3df,2p) level of theory. The rate constants for various product channels of the reaction in the temperature range of 200–2000 K are predicted by performing VTST and RRKM calculations. The calculated results show that both the N and O atoms of the NCO radical can attack the C atom of C2H5 via a barrierless addition mechanism to form two energy-rich intermediates IM1 C2H5NCO (89.1 kcal/mol) and IM2 C2H5OCN (64.7 kcal/mol) on the singlet PES. Then they both dissociate to produce bimolecular products P1 C2H4 + HOCN and P2 C2H4 + HNCO. At high temperatures or low pressures, the reaction channel leading to bimolecular product P2 is dominant and the channel leading to P1 is the secondary, while, at low temperatures and high pressures, the collisional stabilization of the intermediate plays an important role and as a result IM2 becomes the primary product. The present results will enrich our understanding of the chemistry of the NCO radical in combustion processes.

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8

Ishikawa, Ryo, Yasuko Y. Maruo, Keiji Kobayashi, and Hiroyuki Teramae. "Theoretical Study on Reaction Mechanism ofLutidine Derivative Formation." Journal of Computer Chemistry, Japan 14, no. 2 (2015): 30–35. http://dx.doi.org/10.2477/jccj.2015-0006.

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9

Li, Yan, Hui-ling Liu, Xu-ri Huang, Dequan Wang, Chia-chung Sun, and Au-chin Tang. "Reaction Mechanism of HCN++ C2H4: A Theoretical Study." Journal of Physical Chemistry A 112, no. 47 (November 27, 2008): 12252–62. http://dx.doi.org/10.1021/jp805285p.

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10

Tan, Wei, Tian-jing He, Fan-chen Liu, and Dong-ming Chen. "Theoretical Study on Mechanism of C5H7 +O2 Reaction." Chinese Journal of Chemical Physics 20, no. 3 (June 2007): 249–57. http://dx.doi.org/10.1088/1674-0068/20/03/249-257.

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11

Daru, János, and András Stirling. "Mechanism of the Pechmann Reaction: A Theoretical Study." Journal of Organic Chemistry 76, no. 21 (November 4, 2011): 8749–55. http://dx.doi.org/10.1021/jo201439u.

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12

Li, Yan, Hui-ling Liu, Zhong-jun Zhou, Yan-bo Sun, Zhuo Li, Xu-ri Huang, and Chia-chung Sun. "Reaction mechanism of CHCl−+CSO: A theoretical study." Journal of Molecular Structure: THEOCHEM 953, no. 1-3 (August 2010): 114–22. http://dx.doi.org/10.1016/j.theochem.2010.05.013.

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13

KIKUCHI, Shin, Akikazu KURIHARA, Hiroyuki OHSHIMA, and Kenro HASHIMOTO. "Theoretical Study of Sodium-Water Surface Reaction Mechanism." Journal of Power and Energy Systems 6, no. 2 (2012): 76–86. http://dx.doi.org/10.1299/jpes.6.76.

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14

Liu, Jian-jun, Yi-hong Ding, Ji-kang Feng, Yu-guo Tao, and Chia-chung Sun. "Theoretical Study on Mechanism of the3CH2+ N2O Reaction." Journal of Physical Chemistry A 106, no. 9 (March 2002): 1746–64. http://dx.doi.org/10.1021/jp0124084.

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15

Li, Yan, Hui-ling Liu, Zhong-Jun Zhou, Xu-ri Huang, and Chia-chung Sun. "Reaction Mechanism of CH + C3H6: A Theoretical Study." Journal of Physical Chemistry A 114, no. 35 (September 9, 2010): 9496–506. http://dx.doi.org/10.1021/jp102029w.

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16

Zhang, Weichao, Benni Du, and Changjun Feng. "Theoretical study of reaction mechanism for NCO+HCNO." Chemical Physics Letters 442, no. 1-3 (July 2007): 1–6. http://dx.doi.org/10.1016/j.cplett.2007.05.041.

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17

Goodarzi, Moein, Morteza Vahedpour, and Fariba Nazari. "Theoretical study of reaction mechanism for Se + O3." Structural Chemistry 21, no. 5 (June 1, 2010): 915–22. http://dx.doi.org/10.1007/s11224-010-9626-6.

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18

Vitkovskaya, Nadezhda M., Elena Yu Larionova, Vladimir B. Kobychev, Natalia V. Kaempf, and Boris A. Trofimov. "A theoretical study of methanol vinylation reaction mechanism." International Journal of Quantum Chemistry 108, no. 14 (2008): 2630–35. http://dx.doi.org/10.1002/qua.21639.

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19

Kurshev, Nikita I. "Theoretical study of dimethylcarbonate production by urea alcoholysis." Butlerov Communications 62, no. 4 (April 30, 2020): 38–50. http://dx.doi.org/10.37952/roi-jbc-01/20-62-4-38.

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Анотація:

Using the density functional method М06, the mechanisms of non-catalytic reactions of transesterification of urea with methanol with the formation of dimethyl carbonate, as well as in catalysis with zinc oxide and acetate, were studied. The transesterification proceeds stepwise with the intermediate formation of methyl carbamate. The non-catalytic process of transesterification of urea with methanol proceeds by the mechanism of nucleophilic SN2 substitution and is accompanied by the formation of pre-reaction complexes, which through synchronous transition states turn into post-reaction complexes, decomposing into ammonia and methyl carbamate in the first stage and dimethyl carbonate in the second. It has been established that methanol associates can take part in these reactions. Their participation is preferable both kinetically and thermodynamically. An analysis of the equilibrium constants of the reaction of urea with methanol at various temperatures showed that in a wide temperature range their values remain large in the first stage – the formation of methyl carbamate and become significantly reversible in the second – the conversion of methyl carbamate to dimethyl carbonate. Reactions involving acetate and zinc oxide proceed through the same stages as non-catalytic interactions. In the case of zinc acetate catalyzed reactions, if methanol monomer is involved in the reaction, the reaction of formation of methyl carbamate has a lower activation barrier compared to the reaction of conversion of methyl carbamate to dimethyl carbonate. If a methanol dimer is involved in the reaction, both reactions have a practically equal activation barrier. In the case of zinc oxide catalyzed interactions, reactions involving a methanol dimer were not detected. The participation of the catalyst leads to a significant decrease in activation barriers, and a more significant decrease occurs in the case of catalysis with zinc oxide. The reason for the different catalytic activity, in our opinion, is the difference in the charges on the urea carbon atom in the pre-reaction complexes.

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20

MBOUOMBOUO, Ibrahim NDASSA, Gouet Bebga, Martin Signé, François Volatron, and Bernard Silvi. "THEORETICAL STUDY OF CHLORINATION REACTION OF NITROBENZENE FROM DFT CALCULATIONS." JOURNAL OF ADVANCES IN CHEMISTRY 11, no. 9 (July 29, 2015): 3784–93. http://dx.doi.org/10.24297/jac.v11i9.2690.

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The geometric parameters of stationary points on the potential surface energy of the chlorination reaction of nitrobenzene in the presence of Aluminium chloride as catalyst were investigated theoretically by hybrid DFT (Density Functional Theory) calculations in order to determine his general reaction mechanism in gas phase and in solution. The results obtained by DFT have been compared with CCSD(T) method which is the most powerful post-Hartree Fock method in terms of inclusion of dynamic correlation. Although the electrophilic substitution reaction is widely taught in most courses in organic chemistry, the mechanism has been very few studied theoretically. The results obtained in gas phase are consistent with the traditional description of these reactions: the orientation of this substitution in meta position depends on the stability of a reaction intermediate (Wheland said). Without taking in consideration the reactants and products, six stationary points are found on the potential surface energy of this reaction. The reaction has also been studied in the presence of solvent and we’ve noted that the influence of solvent decreases the electrostatic attraction on the Wheland complex, but the general reaction mechanism remains unchanged in solution.

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21

Gulaboski, Rubin, and Valentin Mirceski. "Surface catalytic mechanism-theoretical study under conditions of differential square-wave voltammetry." Macedonian Journal of Chemistry and Chemical Engineering 41, no. 1 (June 30, 2022): 1–10. http://dx.doi.org/10.20450/mjcce.2022.2404.

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Differential square-wave voltammetry (DSWV) is the most recent modification of square-wave voltammetry (SWV) developed for advancing the performances of the technique for both analytical and kinetics applications. The differential current-measuring protocol in DSWV leads to improved voltammetric features of the forward and backward current components, in particular when slow i.e., quasireversible or irreversible electrode reactions are studied. In the present theoretical work catalytic electrode mechanism of surface bounded redox species (surface EC’ mechanism) is studied under conditions of the new technique, where E denotes the electrode reaction and C’ refers to the irreversible follow-up regenerative chemical reaction. Presented theoretical data provides a general overview of the EC’ reaction scheme, implying some specific voltammetric features which can be exploited for estimation of relevant physical parameters of the electrode reaction E and the regenerative chemical reaction C’.

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22

Qu, Xiaohui, Qingzhu Zhang, and Wenxing Wang. "Theoretical study on NO3-initiated oxidation of acenaphthene in the atmosphere." Canadian Journal of Chemistry 86, no. 2 (February 1, 2008): 129–37. http://dx.doi.org/10.1139/v07-137.

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Acenaphthene is widespread and toxic, and thus of substantial environmental concern. The reaction with NO3 radicals is an important atmospheric loss process of acenaphthene at night time. In this work, the mechanism for the NO3-initiated atmospheric oxidation reaction of acenaphthene has been studied using high level molecular orbital theory. Geometries of all the related species have been optimized at the MPWB1K level with the 6–31G(d,p) basis set. The single-point energy calculations have been carried out at the MPWB1K/6–311+G(3df,2p) level. The possible secondary reactions were also studied. Several energetically favorable reaction pathways were revealed for the first time.Key words: acenaphthene, NO3 radicals, reaction mechanism, product information, oxidation degradation.

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23

Giri, Binod R., Aamir Farooq, Milán Szőri, and John M. Roscoe. "The kinetics of the reactions of Br atoms with the xylenes: an experimental and theoretical study." Physical Chemistry Chemical Physics 24, no. 8 (2022): 4843–58. http://dx.doi.org/10.1039/d1cp03740d.

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The reactions of Br atoms with xylenes were investigated experimentally and theoretically. It was found that the reaction proceeds via a complex forming mechanism. The experimental and theoretical and rate coefficients matched remarkably well.

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24

Wu, Nan-Nan, Shun-Li Ou-Yang, and Liang Li. "Theoretical Study of ClOO + NO Reaction: Mechanism and Kinetics." Molecules 22, no. 12 (December 1, 2017): 2121. http://dx.doi.org/10.3390/molecules22122121.

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25

Niu, Xiao Di, Can Can Sun, Jing Long Tang, and Hong Su Wang. "Theoretical Study on the Mechanism of NH + HCNO Reaction." Advanced Materials Research 396-398 (November 2011): 997–1000. http://dx.doi.org/10.4028/www.scientific.net/amr.396-398.997.

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Анотація:

DFT B3LYP calculations with the 6-311G(d, p) basis set were carried out to explore the mechanism of the NH (X3Σ-) + HCNO reaction. On the basis of calculated reaction paths, the three reaction channels are predicted to occur via the following reaction steps. The NH radical initially attacks C atom of the HCNO radical, leading to an intermediate HC(NH)NO (a1), followed by formation of a bond between the H atom of NH (X3Σ-) radical and the N atom of HCNO, leading to the formation of product HNO + HCN. In addition to the H atom of NH (X3Σ-) radical migration in the intermediate HC(NH)NO (a1), the H atom migration from C atom to N atom leads to an intermediate HN(H)CNO (b), followed by rupture of H2N－CNO bond, leading to the products NH2 + CNO. The NH radical initially attacks N atom of the HCNO radical, leading to an intermediate HCN(NH)O (a3), followed by formation of the products CH2O + N2, through the intermediates d1, d2, d3, d4, e1, e2 and f. The CCSD(T)/ 6-311G(d,p) energetic results indicated that the total barrier of product 1, product 2 and product 3 is 32.8 kcal/mol, 89.5 kcal/mol, 40.0 kcal/mol, respectively. It is shown that P1(CH2O + N2), P3 (HCN + HNO) are the major product channels with a minor contribution from P2 (NH2 + CNO).

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26

Ikeda, Yuji, Norifumi Ohmori, Noriaki Maida, Masato Senami, and Akitomo Tachibana. "Theoretical Study of Gallium Nitride Crystal Growth Reaction Mechanism." Japanese Journal of Applied Physics 50, no. 12R (December 1, 2011): 125601. http://dx.doi.org/10.7567/jjap.50.125601.

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27

Sun, Yun-lan, Yan Tian, and Shu-fen Li. "Theoretical Study on Reaction Mechanism of Aluminum-Water System." Chinese Journal of Chemical Physics 21, no. 3 (June 2008): 245–49. http://dx.doi.org/10.1088/1674-0068/21/03/245-249.

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28

Hwang, Der-Yan, and Alexander M. Mebel. "Theoretical Study on the Reaction Mechanism of CO2with Mg." Journal of Physical Chemistry A 104, no. 32 (August 2000): 7646–50. http://dx.doi.org/10.1021/jp0010839.

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29

Ikeda, Yuji, Norifumi Ohmori, Noriaki Maida, Masato Senami, and Akitomo Tachibana. "Theoretical Study of Gallium Nitride Crystal Growth Reaction Mechanism." Japanese Journal of Applied Physics 50 (November 28, 2011): 125601. http://dx.doi.org/10.1143/jjap.50.125601.

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30

Liu, Jian-jun, Ji-kang Feng, Hong Chen, Yi-hong Ding, and Chia-chung Sun. "Theoretical Study on the Mechanism of the1CHCl + N2O Reaction." Journal of Physical Chemistry A 106, no. 35 (September 2002): 8156–66. http://dx.doi.org/10.1021/jp020623u.

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31

Georgiev, Valentin, Tomasz Borowski, and Per E. M. Siegbahn. "Theoretical study of the catalytic reaction mechanism of MndD." JBIC Journal of Biological Inorganic Chemistry 11, no. 5 (April 25, 2006): 571–85. http://dx.doi.org/10.1007/s00775-006-0106-9.

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32

Wang, Song, Jian-Kang Yu, Da-Jun Ding, and Chia-Chung Sun. "Theoretical study on the mechanism of OH + HCNO reaction." Theoretical Chemistry Accounts 118, no. 2 (February 21, 2007): 337–45. http://dx.doi.org/10.1007/s00214-007-0262-1.

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33

Tang, Yi-Zhen, Ya-Ru Pan, Bing He, Jing-Yu Sun, Xiu-Juan Jia, Hao Sun, and Rong-Shun Wang. "Theoretical study on the reaction mechanism of CH2SH + NO2." Theoretical Chemistry Accounts 122, no. 1-2 (October 22, 2008): 67–76. http://dx.doi.org/10.1007/s00214-008-0485-9.

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34

Li, Yan, Hui-ling Liu, Xu-ri Huang, De-quan Wang, Chia-chung Sun, and Au-chin Tang. "Theoretical study on the mechanism of C2Cl3 + NO2 reaction." Theoretical Chemistry Accounts 123, no. 5-6 (March 14, 2009): 431–41. http://dx.doi.org/10.1007/s00214-009-0549-5.

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35

Goodarzi, Moein, Morteza Vahedpour, and Fariba Nazari. "Theoretical study on the mechanism of S2+ O2 reaction." Chemical Physics Letters 497, no. 1-3 (September 2010): 1–6. http://dx.doi.org/10.1016/j.cplett.2010.07.084.

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36

Li, Ya, Ci Chen, Wen-Peng Wu, and Li Wang. "Mechanism of reaction CH3COCl with HNO: A theoretical study." Computational and Theoretical Chemistry 1096 (November 2016): 40–44. http://dx.doi.org/10.1016/j.comptc.2016.08.022.

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37

Liu, Jian-jun, Yi-hong Ding, Ji-kang Feng, and Chia-chung Sun. "Theoretical Study on the Mechanism of the1CHF + NO Reaction." Journal of Physical Chemistry A 105, no. 43 (November 2001): 9901–11. http://dx.doi.org/10.1021/jp011547i.

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38

Liu, Jian-jun, Yi-hong Ding, Ji-kang Feng, and Chia-chung Sun. "Theoretical Study on the Mechanism of the1CHF+N2O Reaction." Journal of Physical Chemistry A 106, no. 11 (March 2002): 2695–706. http://dx.doi.org/10.1021/jp014161g.

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39

Rayson, Mark S., Mohammednoor Altarawneh, John C. Mackie, Eric M. Kennedy, and Bogdan Z. Dlugogorski. "Theoretical Study of the Ammonia−Hypochlorous Acid Reaction Mechanism." Journal of Physical Chemistry A 114, no. 7 (February 25, 2010): 2597–606. http://dx.doi.org/10.1021/jp9088657.

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40

Sun, Hao, Hong-Qing He, Bo Hong, Ying-Fei Chang, Zhe An, and Rong-Shun Wang. "Theoretical study of the mechanism of CH2CO + CN reaction." International Journal of Quantum Chemistry 106, no. 4 (2005): 894–905. http://dx.doi.org/10.1002/qua.20780.

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41

Liu, Jian-Jun, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng, and Chia-Chung Sun. "Theoretical study on the mechanism of the1CHCl + NO reaction." Journal of Computational Chemistry 23, no. 6 (April 4, 2002): 625–49. http://dx.doi.org/10.1002/jcc.10057.

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42

Liu, Jian-Jun, Yi-Hong Ding, Yu-Guo Tao, Ji-Kang Feng, and Chia-Chung Sun. "Theoretical study on the mechanism of the3CH2 + NO2 reaction." Journal of Computational Chemistry 23, no. 11 (June 11, 2002): 1031–44. http://dx.doi.org/10.1002/jcc.10075.

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43

Lu, Wen Cai, Cheng Bu Liu, and Chia Chung Sun. "Theoretical Study of the H3PNH + H2CO Reaction Mechanism via Five Reaction Channels." Journal of Physical Chemistry A 103, no. 8 (February 1999): 1078–83. http://dx.doi.org/10.1021/jp982124s.

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44

Minh Hue, Nguyen Thi. "THEORETICAL STUDY ON THE REACTION MECHANISM OF CO2 FORMATION FROM ACYLOXY RADICALS." Vietnam Journal of Science and Technology 55, no. 6A (April 23, 2018): 105. http://dx.doi.org/10.15625/2525-2518/55/6a/12370.

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Анотація:

The decomposition mechanism of acyloxy radicals has been studied by the Density Functional Theory (DFT) using B3LYP functional in conjunction with the 6-311++G(d,p) and 6-311++G(3df,2p) basis sets. The potential energy profiles for reaction systems were generally established. Calculated results indicate that the formation of products including hydrocarbon radicals and CO2 molecule is energetically favored. The rate of decomposition increases with the number of carbon in non-cyclic saturated acyloxy radicals. Calculated enthalpies and Gibbs free energies of reactions well agree with experimental values. This study is a contribution to the understanding of the reaction mechanism of decomposition of acyloxy radicals in atmosphere and combustion chemistry.

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45

WEI, WEN-MEI, REN-HUI ZHENG, YAN TIAN, ZHI-HONG GU, and YONG-YAN XIE. "THEORETICAL STUDY ON THE SELF-REACTION MECHANISM OF CH2ClO2 RADICALS." Journal of Theoretical and Computational Chemistry 08, no. 01 (February 2009): 119–42. http://dx.doi.org/10.1142/s0219633609004587.

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The complex potential energy surface for the self-reaction of CH 2 ClO 2 radicals, including 12 intermediates, 33 interconversion transition states, and 21 major dissociation products, was theoretically probed at the CCSD(T)/cc-pVDZ//B3LYP/6-311G(2d,2p) level of theory. The geometries and relative energies for various stationary points were determined. Based on the calculated CCSD(T)/cc-pVDZ potential energy surface, the possible mechanism for the studied system was proposed. It is shown that the most feasible channels are those leading to 22 CH 2 ClO + 3 O 2, 2 CH 2 ClO + 2 HO 2 + CHClO , 2 CH 2 ClO + HCl + 2 CH(O)O 2, 2 CH 2 ClO + 3 O 2 + 2 Cl + CH 2 O , and p,s,o- CH 2 ClOOOCl + CH 2 O with the energy barriers of 5.6, 11.8, 12.4, 12.4, and 13.5 kcal/mol, respectively. Their mechanisms are that CH 2 ClO 2 and CH 2 ClO 2 form a tetroxide intermediate first, then the intermediate dissociates to yield the productions or through multi-steps reactions to produce the final products.

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46

Lu, Xiao-Qin, Shu Qin, and Jindong Li. "Radical Scavenging Capability and Mechanism of Three Isoflavonoids Extracted from Radix Astragali: A Theoretical Study." Molecules 28, no. 13 (June 28, 2023): 5039. http://dx.doi.org/10.3390/molecules28135039.

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As a valuable traditional Chinese herbal medicine, Radix Astragali has attracted much attention due to its extensive pharmacological activities. In this study, density functional theory (DFT) was used thermodynamically and kinetically in detail to predict the antioxidant activity and reaction mechanisms involved in the free radical scavenging reactions of three representative isoflavonoids (formononetin, calycosin, and calycosin-7-glucoside) extracted from Radix Astragali. Three main mechanisms, including hydrogen atom transfer (HAT), proton transfer after electron transfer (SET-PT), and sequential proton loss electron transfer (SPLET) were examined by calculating the thermodynamic parameters. It was found that HAT is the predominant mechanism in the gas phase, while SPLET is supported in the solvent environment. The isoflavonoids’ order of antioxidant activity was estimated as: calycosin > calycosin-7-glucoside > formononetin. For the calycosin compound, the result revealed the feasibility of double HAT mechanisms, which involve the formation of stable benzodioxazole with significantly reduced energy in the second H+/e− reaction. In addition, the potential energy profiles and kinetic calculations show that the reaction of •OH into the 3′-OH site of calycosin has a lower energy barrier (7.2 kcal/mol) and higher rate constant (4.55 × 109 M−1 s−1) compared with other reactions in the gas phase.

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47

Taqavian, Mohammad, Daryoush Abedi, Fatemeh Zigheimat та Leila Zeidabadinejad. "Theoretical study on pegylation reaction mechanisms of IFN-α-2a, IFN-α-2b and IFN-β-1a". Journal of the Serbian Chemical Society 82, № 7-8 (2017): 841–50. http://dx.doi.org/10.2298/jsc161126044t.

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Ab initio and DFT calculations have been carried out to study the reaction mechanism between interferons (IFNs) ?-2a, ?-2b and ?-1a and polyethylene glycol (PEG) group. The calculations show that the mechanisms are concerted, in agreement with the results of experimental works. However, although it appears that there is one single transition state, the characteristics of its structure reveal a very synchronous reaction mechanism. The reactions are clearly exothermic and as well have feasible activation energies. Our computational study shows that the lowest transition state energies are related to Lys 134, His 34 and Met 1 of IFN-?-2a, IFN-?-2b and IFN-?-1a, respectively.

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48

Хамидуллина, Зульфия Абударовна, Альбина Сабирьяновна Исмагилова, and Семен Израилевич Спивак. "Determination of the basis for nonlinear parametric functions of chemical reactions." Вычислительные технологии, no. 3 (July 15, 2020): 29–34. http://dx.doi.org/10.25743/ict.2020.25.3.004.

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Настоящая работа посвящена математическому и компьютерному моделированию кинетики сложных химических реакций. Сформулирована и доказана теорема о соответствии структуры механизма сложной химической реакции с матрицей связей. Разработан и автоматизирован алгоритм определения базиса нелинейных параметрических функций. Реализована теоретико-графовая интерпретация механизма сложной химической реакции Mathematical and computer modelling of the kinetics of complex chemical reactions is considered in the present study. It was formulated that the structural mechanism of complex chemical reaction corresponds to the matrix of bonds. The appropriate theorem was proved. A graph and theoretical technique that allows determining the functional dependences of kinetic parameters directly from the graph of the reaction mechanism is developed. Based on the proposed algorithm, a program for determining the basis of nonlinear parametric functions of kinetic parameters is proposed. The program implements a graph and theoretic interpretation of the mechanisms of complex chemical reactions for constructing stationary kinetic models of catalytic reactions. An algorithm for determining the basis of nonlinear parametric functions is developed and automated. A graph and theoretical interpretation of the mechanism of a complex chemical reaction is implemented

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Mondal, Nityagopal, Sannyasi Charan Mandal, Gourab Kanti Das, and Sarbananda Mukherjee. "Theoretical Study on the Mechanism of Robinson's Synthesis of Tropinone." Journal of Chemical Research 2003, no. 9 (September 2003): 580–83. http://dx.doi.org/10.3184/030823403322597397.

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Ab initio quantum mechanical calculation reveals that the first Mannich reaction in Robinson's tropinone synthesis involves both carbon–carbon bond formation and water elimination, which is followed by tautomerisation and a second Mannich reaction to form the protonated tropinone.

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50

Wu, Nan-Nan, Ming-Zhe Zhang, Shun-Li Ou-Yang, and Liang Li. "Theoretical Study of the C2H5 + HO2 Reaction: Mechanism and Kinetics." Molecules 23, no. 8 (August 1, 2018): 1919. http://dx.doi.org/10.3390/molecules23081919.

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Анотація:

The mechanism and kinetics for the reaction of the HO2 radical with the ethyl (C2H5) radical have been investigated theoretically. The electronic structure information of the potential energy surface (PES) is obtained at the MP2/6-311++G(d,p) level of theory, and the single-point energies are refined by the CCSD(T)/6-311+G(3df,2p) level of theory. The kinetics of the reaction with multiple channels have been studied by applying variational transition-state theory (VTST) and Rice–Ramsperger–Kassel–Marcus (RRKM) theory over wide temperature and pressure ranges (T = 220–3000 K; P = 1 × 10−4–100 bar). The calculated results show that the HO2 radical can attack C2H5 via a barrierless addition mechanism to form the energy-rich intermediate IM1 C2H5OOH (68.7 kcal/mol) on the singlet PES. The collisional stabilization intermediate IM1 is the predominant product of the reaction at high pressures and low temperatures, while the bimolecular product P1 C2H5O + OH becomes the primary product at lower pressures or higher temperatures. At the experimentally measured temperature 293 K and in the whole pressure range, the reaction yields P1 as major product, which is in good agreement with experiment results, and the branching ratios are predicted to change from 0.96 at 1 × 10−4 bar to 0.66 at 100 bar. Moreover, the direct H-abstraction product P16 C2H6 + 3O2 on the triplet PES is the secondary feasible product with a yield of 0.04 at the collisional limit of 293 K. The present results will be useful to gain deeper insight into the understanding of the kinetics of the C2H5 + HO2 reaction under atmospheric and practical combustion conditions.

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