Hybrid QM/MM calculations on the structure and electronic properties of hydrated RNA base pair. Q:-Give simple chemical tests to distinguish between the following pairs of compounds. The benzene alkylation step is the reaction rate-determining step with an estimated activation energy of 35.70 kcal/mol, comparable with an experimental report in β-zeolite of 34.9 kcal/mol. Both consecutive and associative reaction pathways are examined. A theoretical study of cis–trans isomerisation in H-ZSM5: probing the impact of cluster size and zeolite framework on energetics and structure. Patipan Charoenwiangnuea, Thana Maihom, Pipat Kongpracha, Jakkapan Sirijaraensre, Jumras Limtrakul. Jing Shi, Yangdong Wang, Weimin Yang, Yi Tang, Zaiku Xie. Find more information about Crossref citation counts. Citations are the number of other articles citing this article, calculated by Crossref and updated daily. without permission from the American Chemical Society. Alkylation of the toluene methyl group: A DFT study. You’ve supercharged your research process with ACS and Mendeley!
Kenichi Dedachi, Yasuyuki Ishikawa, Taisuke Nakatsu, Takayuki Natsume, Takayuki Tsukamoto, Noriyuki Kurita. + As is known, phenol can be produced from cumene. Yu‐Jue Du, Chuan‐Ming Wang, Guang Yang, Wei‐Min Yang.
trans De Moor, Marie-Françoise Reyniers, Marek Sierka, Joachim Sauer and Guy B. Marin . Ce radical est converti en molécule d'hydroperoxyde de cumène C6H5C(CH3)2OOH par capture de l'hydrogène tertiaire benzylique d'une autre molécule de cumène, laquelle est convertie en radical cumène : On maintient pendant ces réactions une pression de 5 atm afin de s'assurer que l'hydroperoxyde de cumène, instable, demeure liquide. The cumene formation via benzene alkylation with propylene on the new three-dimensional nanoporous catalyst, ITQ-24 zeolite, has been investigated by using the ONIOM2(B3LYP/6-31G(d,p):UFF) method. Reaction mechanism of benzene alkylation with propylene catalyzed by HZSM-5 zeolite and H-Beta zeolite. Theoretical Investigation of the Isomerization and Disproportionation of m-Xylene over Medium-Pore Zeolites with Different Framework Topologies. http://pubs.acs.org/page/copyright/permissions.html. from the ACS website, either in whole or in part, in either machine-readable form or any other form Structures and mechanisms of the dehydration of benzaldoxime over Fe-ZSM-5 zeolites: a DFT study. Tables giving the optimized structures of isolated reactants, adsorption complexes, intermediates, transition states, and products for the consecutive and associative reaction pathways. Mechanistic Studies on the Transformation of Ethanol into Ethene over Fe-ZSM-5 Zeolite. Dobrowolski. The present invention relates to a process for the preparation of phenol from cumene.
Structure and Reaction Mechanism of Alkylation of Phenol with Methanol over H-FAU Zeolite: An ONIOM Study. Miao He, Jie Zhang, Rui Liu, Xiu-Liang Sun, Biao-Hua Chen, Yang-Gang Wang. The production process takes place in two phases.
the Altmetric Attention Score and how the score is calculated. In this … Physisorption and Chemisorption of Hydrocarbons in H-FAU Using QM-Pot(MP2//B3LYP) Calculations. Upon oxidation of cumene (isopropylbenzene) in presence of air, we obtain cumene hydroperoxide.
Role of zeolite catalysts for benzene removal from gasoline via alkylation: A review. These metrics are regularly updated to reflect usage leading up to the last few days. Thana Maihom, Supawadee Namuangruk, Tanin Nanok and Jumras Limtrakul . Users are Theoretical Study on Structures and Reaction Mechanisms of Ethylene Oxide Hydration over H-ZSM-5: Ethylene Glycol Formation. Application of QM simulations and multivariate analysis in the study of alkene reactivity in the zeolite H-ZSM5. Par la suite, le groupe phényle migre du carbone benzylique vers l'atome d'oxygène adjacent avec élimination d'une molécule d'eau, produisant un carbocation tertiaire stabilisé par mésomérie.
The Altmetric Attention Score is a quantitative measure of the attention that a research article has received online. Yanyan Guo, Xiaoxiao Du, Liying Liu, Yichun Dong, Zhigang Lei. Page, Miho Hatanaka, Galina P. Petrova, Travis V. Harris, Xin Li, Zhuofeng Ke, Fengyi Liu, Hai-Bei Li, Lina Ding, and Keiji Morokuma .
Chlorobenzene is fused with NaOH (at 623 K and 320 atm pressure) to produce sodium phenoxide, which gives phenol on acidification. Origin of Zeolite Confinement Revisited by Energy Decomposition Analysis. Marin, M. Waroquier.
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