Self-association of carbon tetrachloride in gas and condensed phase

Гринвальд, И. И.; Kalagaev, I. Yu.; Petukhov, Anton N.; Vorotyntsev, Andrey V.; Kapustin, R. V.

doi:10.1007/s11224-019-01349-2

Cited by 7 publications

(6 citation statements)

References 7 publications

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“…The first one is manifested by the band at 776 cm −1 and another one -by the band at 795 cm −1 . The spectra recorded for different temperatures of gaseous CCl 4 confirm this assumption [29].…”

Section: Density Functional Theory -Recent Advances New Perspectives and Applicationssupporting

confidence: 54%

“…In the IR spectrum of liquid carbon tetrachloride two overlapping bands at 786 and 761 cm −1 having an approximately equal intensity were observed. These bands are well-resolved in IR spectrum of the low-temperature film recorded at 20 K [29].…”

Section: Ir-data Sourcementioning

confidence: 81%

“…It is reasonable to resume that the pyramidal structure relates to the cluster shape, in which the chlorine atom provides the binding between molecules. The shift of the chlorine atom in the cluster can occur in the condensed phase owing to the association of the molecules [29]. It leads to transformation of the molecular geometry to the almost planar D 3h symmetry, in which A 1 stretching band is forbidden in IR spectra.…”

Section: Density Functional Theory -Recent Advances New Perspectives and Applicationsmentioning

confidence: 99%

“…Unlike the mentioned methods, IR data predict that the initial molecular geometry transformation in comparison to a single molecule occurs in the liquid system. These changes are caused by the intermolecular forces between neighbors in bulk, even if they do not correspond to the hydrogen bond [23,29,30].…”

Section: Section Conclusionmentioning

confidence: 99%

See 3 more Smart Citations

The Formation Mechanism and Structure of Organic Liquids in the DFT Challenges

Гринвальд¹,

Kalagaev²,

Kapustin³

2022

Density Functional Theory - Recent Advances, New Perspectives and Applications

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In the paper the experimental and theoretical approaches to problem of organic liquids formation mechanism and its structure are reviewed. It was shown that all presented models have the advantages and disadvantages at interpretation of molecular interaction and arrangement in liquid phase. The DFT calculation in different variant of models including paired interaction hydrogen atom transfer, model of transformation and the general conclusion following from this consideration are presented.

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Section: Density Functional Theory -Recent Advances New Perspectives and Applicationssupporting

confidence: 54%

Section: Ir-data Sourcementioning

confidence: 81%

Section: Density Functional Theory -Recent Advances New Perspectives and Applicationsmentioning

confidence: 99%

Section: Section Conclusionmentioning

confidence: 99%

See 2 more Smart Citations

The Formation Mechanism and Structure of Organic Liquids in the DFT Challenges

Гринвальд¹,

Kalagaev²,

Kapustin³

2022

Density Functional Theory - Recent Advances, New Perspectives and Applications

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“…8 The analogous picture was revealed for the C-Cl stretching in the gaseous spectrum of tetrachloromethane. 9 The presented data indicate on the fact that the organic substances can demonstrate at ambient conditions a combination of gas and liquid properties. Therefore, it was reasonable to formulate the aim of this work, to generate at ambient conditions and to study by IR method the phase state that has fluid features, which could be defined by the term "fluid-like state".…”

Section: O N L I N E F I R S Tmentioning

confidence: 68%

IR detection of the methane halides fluid-like state at ambient conditions

Гринвальд

Kapustin

2021

JSCS

Self Cite

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The paper presents the IR-study of the fluid-like state generated at ambient conditions for methane halides (iodomethane, tetrachloromethane, tri-chloromethane, and dichloromethane). It was shown that at vapor compression-extension procedure realized in variable thickness spectral cell (VTOC), the dual phase state exhibiting both gas and liquid properties arises. A reversible transition from a gas-like to a liquid-like shape, independent on the thermodynamic characteristics of the studied methane halides, was revealed.

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Toward a Generic Model for Phosgene Synthesis Catalysis over Activated Carbon

Hughes,

Davies,

Brennan

et al. 2024

ChemCatChem

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A reaction model was recently been postulated to describe the phosgene synthesis process over an activated carbon catalyst. That body of work exclusively considered a single grade of activated carbon (Donau Supersorbon K40), raising the issue that the mechanistic insight gleaned could be restricted to the single substrate. Therefore, to evaluate the generality of the proposed sequence of elementary reactions that lead to phosgene production, this article concentrates on Norit RX3 Extra, a representative activated carbon that finds wide application in industrial applications. Several phosgene synthesis traits were associated with Donau Supersorbon K40 and are reproduced with Norit RX3 extra over the reaction conditions studied, such as exclusive phosgene selectivity and a degree of reagent retention. However, temperature‐programmed reaction studies show the reaction profile of the Norit RX3 extra to exhibit deviations from that observed for Donau Supersorbon K40. A modified reaction model is proposed to account for these differences. The revised reaction model is thought to represent a generic model for phosgene synthesis that can accommodate disparities in the surface chemistry of different activated carbon formulations.

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Self-association of carbon tetrachloride in gas and condensed phase

Cited by 7 publications

References 7 publications

The Formation Mechanism and Structure of Organic Liquids in the DFT Challenges

The Formation Mechanism and Structure of Organic Liquids in the DFT Challenges

IR detection of the methane halides fluid-like state at ambient conditions

Toward a Generic Model for Phosgene Synthesis Catalysis over Activated Carbon

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