Strongly separated pairs of core electrons in computed ground states of small molecules

Gottlieb, Alex D.; Weishäupl, Rada M.

doi:10.1016/j.comptc.2012.11.024

Cited by 4 publications

(1 citation statement)

References 39 publications

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“…In order to investigate the reaction pathway of HBCD and HF, theoretical calculations were performed by Gaussian 03 program packages. The geometries of the reactants, products, and transition states were optimized at the B3LYP/6-311++G(d,p) level. , Harmonic vibrational frequencies have been calculated at the same level to determine the nature of the various stationary points and the zero-point vibrational energies (ZPVEs). The number of imaginary frequencies indicates whether a minimum or a transition state has been located.…”

Section: Methodsmentioning

confidence: 99%

A Strategy for the Synthesis of 1,2-Dichlorotetrafluorocyclobutene from Hexachlorobutadiene and Its Reaction Pathway

Zhou

Zhang

et al. 2017

Ind. Eng. Chem. Res.

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In this paper, a novel strategy for the preparation of 1,2-dichlorotetrafluorocyclobutene (DTB) was proposed via a catalytic gas-phase process of fluorination using hexachlorobutadiene (HCBD) and anhydrous HF. In order to search for suitable catalysts and reveal the reaction pathway for this synthetic route, a series of studies were carried out. First, CrO x /ZnO catalysts with different promoters (Ni, Cu, In, Al) were prepared by a precipitate method and the optimum reaction conditions were investigated. The highest activity was achieved on the Cr–Ni–Zn catalyst, whose yield of DTB reached 90% by a multiple cycle reaction. Second, the effects of different promoters on the properties of catalysts were studied by Brunauer–Emmett–Teller (BET) surface area analysis, scanning electron microscopy (SEM), X-ray diffraction (XRD), temperature-programmed desorption in ammonia (NH3-TPD), and X-ray photoelectron spectroscopy (XPS). It was found that the Cr–Ni–Zn catalyst showed the excellent catalytic performances with more CrO x F y species, higher oxygen concentration, and widely distributed acid strength on its surface. Third, combining experimental results with theoretical calculations, a reaction pathway has been proposed. This study offers an economic synthetic route for DTB from HCBD, which is a valuable and promising method for industrial production.

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Section: Methodsmentioning

confidence: 99%

A Strategy for the Synthesis of 1,2-Dichlorotetrafluorocyclobutene from Hexachlorobutadiene and Its Reaction Pathway

Zhou

Zhang

et al. 2017

Ind. Eng. Chem. Res.

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Theoretical Studies on the Reactions of 1,1,2,2,3,3,4‐Heptafluorocyclopentane with Hydroxyl and Hydrogen Free Radicals

Chao

Zhou

2014

Chin. J. Chem.

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1,1,2,2,3,3,4‐Heptafluorocyclopentane (F7A) has considerable potential to be a new halon replacement due to its environmental friendliness and low‐toxicity. However, the reaction processes of F7A with hydroxyl and hydrogen free radicals, which are of great importance for investigating its fire suppression mechanisms, are still unclear. In this paper, ab inito and density functional theory are used to deduce the possible reaction pathways for the reactions of F7A with hydroxyl and hydrogen free radicals at the CCSD/cc‐pVDZ//B3LYP/6‐311++G (d,p) level of theory. Two distinct reaction pathways including ten elementary reaction channels for F7A with hydroxyl free radical, and five distinct reaction pathways including twenty elementary reaction channels for F7A with hydrogen free radical are investigated. The geometries, vibrational frequencies and reaction energy barriers are also determined. Based on the calculated results, the possible reaction mechanisms are proposed and discussed. The most feasible reaction channel for F7A with hydroxyl free radical is that leads to CH(OH)CH2(CF2)3+·F, and the most feasible reaction channel for F7A with hydrogen free radical is that leads to (CF2)3CH2CH·+HF. The study is helpful to further study its fire suppression mechanisms and promote it to be a new generation of halon replacement.

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Experimental and theoretical studies on the atmospheric degradation of 1, 1, 2, 2, 3, 3, 4-heptafluorocyclopentane

Chen

Jiang

et al. 2019

Atmospheric Environment

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Strongly separated pairs of core electrons in computed ground states of small molecules

Cited by 4 publications

References 39 publications

A Strategy for the Synthesis of 1,2-Dichlorotetrafluorocyclobutene from Hexachlorobutadiene and Its Reaction Pathway

A Strategy for the Synthesis of 1,2-Dichlorotetrafluorocyclobutene from Hexachlorobutadiene and Its Reaction Pathway

Theoretical Studies on the Reactions of 1,1,2,2,3,3,4‐Heptafluorocyclopentane with Hydroxyl and Hydrogen Free Radicals

Experimental and theoretical studies on the atmospheric degradation of 1, 1, 2, 2, 3, 3, 4-heptafluorocyclopentane

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