Host-Guest Interactions as a Model for the Solvent Influence on the Conformational Populations in [2.2.2.2]Paracyclophane

Abstract Theoretical density functional theory (B3LYP/6-31G**) was used to study the intra- and intermolecular interactions of nitrobenzene, aniline, and meta and para nitroaniline in various solvation models. The studied molecules were solvated by one or two water molecules in the presence of continuum solvation (the PCM model) or without it. Finally, the studied molecules were surrounded by a cluster of water molecules. For comparison, calculations were also made for separated molecules. Geometries, energies, hydrogen bonding between solutes and solvent molecules, atomic charges, and aromaticity were examined. The analysis was based on the Atoms in Molecules methodology and the Harmonic Oscillator Model of Aromaticity (HOMA) index. As a result, an extensive description of the solvation of nitro and amino groups and the effect of solvation on mutual interactions between these groups in meta and para nitroanilines is provided. It was found that in general, the PCM description of the hydration effect on the electronic structure of the studied systems (substituents) is consistent with the approach taking into account all individual interactions (cluster model).

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Alcoholic Solvent Influence on ZnO Synthesis: A Joint Experimental and Theoretical Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.9b07411 ◽

2019 ◽

Vol 123 (48) ◽

pp. 29394-29407 ◽

Cited By ~ 1

Author(s):

Ankica Šarić ◽

Ines Despotović ◽

Goran Štefanić

Keyword(s):

Theoretical Study ◽

Solvent Influence

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Spectroscopic and Structural Analyses of Opuntia Robusta Mucilage and Its Potential as an Edible Coating

Coatings ◽

10.3390/coatings8120466 ◽

2018 ◽

Vol 8 (12) ◽

pp. 466 ◽

Cited By ~ 2

Author(s):

Aurea Bernardino-Nicanor ◽

José Montañez-Soto ◽

Eloy Conde-Barajas ◽

María Negrete-Rodríguez ◽

Gerardo Teniente-Martínez ◽

...

Keyword(s):

Quality Characteristics ◽

Edible Coating ◽

Extraction Solvent ◽

Solvent Influence ◽

Pectic Substances ◽

Ft Ir ◽

Lycopene Content ◽

Extraction Solvents ◽

Ir And Raman ◽

Aggregation Level

Mucilage extracted from the parenchymatous and chlorenchymatous tissues of Opuntia robusta were obtained using water or ethanol as the extraction solvent. The changes in the different tissues by using different extraction solvents were evaluated via scanning electron microscopy (SEM) and Fourier transform infrared (FT-IR) and Raman spectroscopy; in addition, the effect of mucilage coating on the various quality characteristics of tomato (Lycopersicum sculentum) was evaluated. The SEM results showed that the mucilage extracted from the parenchyma had a higher aggregation level that the mucilage extracted from the chlorenchyma. The presence of three characteristic bands of pectic substances in the FT-IR spectra between 1050 and 1120 cm−1 indicated that the mucilage extracted from the parenchymatous tissue had a higher content of pectic compounds than the mucilage extracted from the chlorenchymatous tissue. It was also observed in the Raman spectra that the level of pectic substances in the mucilage extracted from the parenchymatous was higher than that in the mucilage extracted from the chlorenchymatous tissue. The mucilage extracted from the parenchymatous tissue was more effective as an edible coating than the mucilage extracted from the chlorenchymatous tissue. Tomatoes covered with mucilage showed significantly enhanced firmness and reduced weight loss. The uncoated tomatoes showed higher lycopene content than the coated tomatoes on the 21st day. This study showed that the Opuntia robusta tissue and extraction solvent influence mucilage characteristics and that Opuntia robusta mucilage is a promising edible coating.

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