Structure and Physicochemical Properties of Acetonitrile–o-Dichlorobenzene Solutions

Abramovich, A. I.; Алексеев, Е. С.; Богдан, Т. В.

doi:10.1134/s0036024419110025

Cited by 4 publications

(3 citation statements)

References 15 publications

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“…As we have shown in the short review of the modern approaches to the problem of molecular arrangement in organic liquids, all data sources agree that the structure of liquid phase can be described as a supramolecular system with non-polar or weak polar long-ranged interactions. This binding arises at the distances close to 4-5 Å, but its energy contribution is comparable with vaporization enthalpy of liquids [7,17,18,20]. The thermochemical, wave scattering, X-Ray and dynamic simulation data interpret well the lability of the system, but do not explain its high stability.…”

Section: Section Conclusionmentioning

confidence: 84%

“…Since the arrangements of molecules in a crystal always correspond to the potential energy minima of the system, it can be used for the verification of the obtained data in LS experiments combined with the modeling procedure. This approach allowed to reveal the structure and characteristics of the mutual arrangement in molecules as well as the types of intermolecular contacts in the liquid phase [18,19].…”

Section: Molecular Light Scattering (Mls) and X-ray Data Sourcementioning

confidence: 99%

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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: Section Conclusionmentioning

confidence: 84%

Section: Molecular Light Scattering (Mls) and X-ray Data Sourcementioning

confidence: 99%

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

View full text Add to dashboard Cite

show abstract

“…Since the arrangements of molecules in a crystal always correspond to the potential energy minima of the system, it can be used to verify the results of molecular light scattering experiments combined with modelling procedure and consequently reveal the structure and characteristics of the mutual arrangement in molecules as well as the intermolecular binding types in the liquid phase. 16 A structural element that determines the molecular arrangement in the benzene liquid phase, was earlier presented as a set of dimers that have several geometry configurations. Later, the trimers were considered as a formed element in the 'stack model' of the benzene liquid phase.…”

Section: A N U S C R I P Tmentioning

confidence: 99%

Formation of intermediate gas-liquid system in aromatics’ thin layers

Kapustin¹,

Гринвальд²,

Vorotyntsev

et al. 2023

JSCS

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The present work discusses the IR spectroscopic experiments and quantum-chemical DFT study of structure and intermolecular binding in the intermediate gas-liquid systems of aromatics, namely, benzene, furane, pyridine and thiophene. These systems can be generated in thin layers near a solid surface by two different methods, depending on the physical properties of the sample. The first method includes evaporation with a subsequent compression of a sample in a variable thickness optical cell is applied to volatile components: benzene, furane, thiophene. For benzene and pyridine, the second method is used, which involves a heating-initiated evaporation into a closed inter-window space with an after-cooling of a sample. It was shown that the formed layer is not an adsorbate or a condensate. The IR data obtained by these two methods allow to conclude that the revealed systems of the considered aromatics manifest dual gas-liquid spectral properties which can pass into each other in case of varying external conditions. According to the DFT calculation results, the spatial arrangement in the aromatic thin layers can be described as a combination of ?- and ?- bonded clusters, which simulate the gas and the liquid phase state properties.

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