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Keywords = haloalkane coupling

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12 pages, 3887 KB  
Essay
Molecular Dynamics Simulation of the Oil–Water Interface Behavior of Modified Graphene Oxide and Its Effect on Interfacial Phenomena
by Jianzhong Wang, Suo Tian, Xiaoze Liu, Xiangtao Wang, Yue Huang, Yingchao Fu and Qingfa Xu
Energies 2022, 15(12), 4443; https://doi.org/10.3390/en15124443 - 18 Jun 2022
Cited by 9 | Viewed by 3528
Abstract
Graphene oxide, as a new two-dimensional material, has a large specific surface area, high thermal stability, excellent mechanical stability and exhibits hydrophilic properties. By combining the carboxyl groups on the surface of graphene oxide with hydrophilic groups, surfactant-like polymers can be obtained. In [...] Read more.
Graphene oxide, as a new two-dimensional material, has a large specific surface area, high thermal stability, excellent mechanical stability and exhibits hydrophilic properties. By combining the carboxyl groups on the surface of graphene oxide with hydrophilic groups, surfactant-like polymers can be obtained. In this paper, based on the molecular dynamics method combined with the first nature principle, we first determine the magnitude of the binding energy of three different coupling agents—alkylamines, silane coupling agents, and haloalkanes—and analytically obtain the characteristics of the soft reaction. The high stability of alkylamines and graphene oxide modified by cetylamine, oil, and water models was also established. Then, three different chain lengths of simulated oil, modified graphene oxide–water solution, and oil-modified graphene oxide–water systems were established, and finally, the self-aggregation phenomenon and molecular morphology changes in modified graphene oxide at the oil–water interface were observed by an all-atom molecular dynamics model. The density profile, interfacial formation energy, diffusion coefficient and oil–water interfacial tension of modified graphene oxide molecules (NGOs) at three different temperatures of 300 K, 330 K, and 360 K were analyzed, as well as the relationship between the reduced interfacial tension and enhanced oil recovery (EOR). Full article
(This article belongs to the Topic Applications of Nanomaterials in Energy Systems)
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12 pages, 3156 KB  
Article
A DFT Study on FeI/FeII/FeIII Mechanism of the Cross-Coupling between Haloalkane and Aryl Grignard Reagent Catalyzed by Iron-SciOPP Complexes
by Akhilesh K. Sharma and Masaharu Nakamura
Molecules 2020, 25(16), 3612; https://doi.org/10.3390/molecules25163612 - 8 Aug 2020
Cited by 11 | Viewed by 5340
Abstract
To explore plausible reaction pathways of the cross-coupling reaction between a haloalkane and an aryl metal reagent catalyzed by an iron–phosphine complex, we examine the reaction of FeBrPh(SciOPP) 1 and bromocycloheptane employing density functional theory (DFT) calculations. Besides the cross-coupling, we also examined [...] Read more.
To explore plausible reaction pathways of the cross-coupling reaction between a haloalkane and an aryl metal reagent catalyzed by an iron–phosphine complex, we examine the reaction of FeBrPh(SciOPP) 1 and bromocycloheptane employing density functional theory (DFT) calculations. Besides the cross-coupling, we also examined the competitive pathways of β-hydrogen elimination to give the corresponding alkene byproduct. The DFT study on the reaction pathways explains the cross-coupling selectivity over the elimination in terms of FeI/FeII/FeIII mechanism which involves the generation of alkyl radical intermediates and their propagation in a chain reaction manner. The present study gives insight into the detailed molecular mechanic of the cross-coupling reaction and revises the FeII/FeII mechanisms previously proposed by us and others. Full article
(This article belongs to the Special Issue Recent Advances in Iron Catalysis)
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