Essential oils are volatile oil-like liquids with a characteristic strong smell and taste. They are formed in plants and are then extracted. Essential oils have extremely strong physiological and pharmacological properties, which are used in the medicine, cosmetics, and food industries. In this study, the molecules caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene, which are the molecules with the highest contents in the essential oil of the plant mentioned in the title, were selected and theoretical calculations describing their interactions with water were performed. Because oil–water mixtures are very important in biology and industry and are ubiquitous in nature, quantum chemical calculations for binary mixtures of water with caryophyllene oxide, β-pinene, 1,8-cineol, α-cubebene, and β-caryophyllene were performed using the density functional theory (DFT)/B3LYP method with a basis of 6–31 G (d, p). Molecular structures, HOMO–LUMO energies, electronic properties, reactivity (ELF, LOL, and Fukui), and NCI-RDG and molecular electrostatic potential (MEP) on surfaces of the main components of Phlomis bruguieri Desf. essential oil were calculated and described.

/pdf/molecular-structure-electronic-properties-reactivity-elf-lol-1uk8uy22.pdf

Molecular Structure, Electronic Properties, Reactivity (ELF, LOL, and Fukui), and NCI-RDG Studies of the Binary Mixture of Water and Essential Oil of Phlomis bruguieri

The electron localization function(ELF) is an important tool to study electronic structure.In this article,the concept of electron localization is introduced and the overlap between the physical meaning and functional form of the ELF is discussed in detail from two points of view:electron pair density and kinetic energy density.Additionally,we extend the ELF to a generalized spin-polarized form.From case studies we found that the reference term plays an important role in the ELF.A comparison between the two spin-polarized forms of ELF shows that the form used in the CheckDen and TopMoD programs is unreasonable as they obviously underestimate the degree of localization in the single-electron region.Finally,we point out some mistakes in the literature because of a misunderstanding of the ELF.

Meaning and Functional Form of the Electron Localization Function

Being intermediate between small compounds and bulk materials, nanoparticles possess unique properties different from those of atoms, molecules, and bulk matter. In the past two decades, a combination of cluster structure prediction algorithms and experimental spectroscopy techniques was successfully used for exploration of the ground-state structures of pure and metal-doped boron clusters. The fruitfulness of this dual approach is well illustrated by the discovery of intriguing microstructures and unique physicochemical properties such as aromaticity and bond fluxionality for both boron and metal-doped boron clusters. Our review starts with an overview of geometrical configurations of pure boron clusters Bn, which are presented by planar, nanotube, bilayer, fullerene-like and core-shell structures, in a wide range ofnvalues. We consider next recent advances in studies of boron clusters doped with metal atoms paying close and thoughtful attention to modifications of geometric and electronic structures of pure boron clusters by heteroatoms. Finally, we discuss the possibility of constructing boron-based nanomaterials with specific functions from metal-boron clusters. Despite a variety of fruitful results obtained in numerous studies of boron clusters, the exploration of boron-based chemistry has not yet reached its peak. The intensive research continues in this area, and it should be expected that it brings exciting discoveries of intriguing new structures. 

Geometric and electronic diversity of metal doped boron clusters

Actinyl-Actinyl interactions (AAIs) occur in pentavalent actinide systems, particularly for neptunium (Np), and lead to complex vibrational signals that are challenging to analyze and interpret. Previous studies have focused on neptunyl-neptunyl dimeric species, but trimers and tetramers have been identified as the primary motif for extended topologies observed in solid-state materials. Our hypothesis is that trimeric and tetrameric AAIs lead to the additional signals in the vibrational spectra, but this has yet to be explored systematically. Herein, we investigate three different neptunyl-neptunyl subunits (dimeric, trimeric, tetrameric) and determine the vibrational frequencies of the ONpO stretches using both computational and experimental approaches. Density Functional Theory (DFT) was used to identify distinct vibrational motions related to specific neptunyl oligomers and compared to previous literature precedent from Np(V) in HClO4 and HCl systems. The vibrational behavior of Np(V) in HNO3 was then evaluated via Raman spectroscopy. As the solution evaporated signals were linked to trimeric and tetrameric models. Solid phases produced in the evaporation include (NpO2)2(NO3)2(H2O)5 and newly identified crystalline phase, Na(NpO2)(NO3)2·4H2O (NpNa). The combined computational studies and vibrational analysis provide evidence for unique observable vibrational bands for each polymerized subunit, allowing us to assign spectral features to trimeric and tetrameric models within three different simple anionic systems.

Use of vibrational spectroscopy to identify the formation of neptunyl-neptunyl interactions: a paired density functional theory and Raman spectroscopy study.

Effect of solvents on intra- and inter-molecular interactions of oligothiophenes

Organic compounds of actinyls and their bonding features have attracted extensive attention in nuclear waste separation due to their characteristics of separating fission products. Herein, detailed studies on the binding sites of [AnO2(COOH) n (H2O) m ]2-n (An = U, Np, Pu, and Am; n = 1-3; m = 0, 2, 4; 2n + m = 6) complexes toward Cs are predicted by calculation, and their electronic excitation characteristics were illustrated, providing theoretical supports for the design of Cs adsorbents. The quantum theory of atom in molecules and electron localization function have been implemented to analyze the chemical bonding characterization. The covalent character of An-OC bonds become weaker with increasing COOH- ligands, and the covalent interaction in An-OC bonds is more obvious than that in An-OH bonds. Total and partial population density of state suggest that the 2p orbits of O have more significant contribution in the low-energy region atoms and the 6d/5f orbits of An have more significant contribution in the high-energy region. The Cs+ best adsorption site on [UO2(COOH)2(H2O)2] and [UO2(COOH)3]- is the adjacent oxalates, and the [UO2(COOH)3]- complexes have better adsorption capacity. Besides, the electronic excitation characteristics of Cs+ adsorption on the UO2(COOH)2(H2O)2 complex were analyzed by the UV-vis spectrum and hole-electron distribution.

https://pubs.acs.org/doi/pdf/10.1021/acsomega.0c04887

Actinyl-Carboxylate Complexes [AnO2(COOH) n (H2O) m ]2-n (An = U, Np, Pu, and Am; n = 1-3; m = 0, 2, 4; 2n + m = 6): Electronic Structures, Interaction Features, and the Potential to Adsorbents toward Cs Ion.

A series of exohedral actinide borospherenes, An&Bm, and endohedral borospherenes, An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40), have been characterized by density functional theory calculations. The electronic structures, chemical bond topological properties and spectra have been systematically investigated. It was found that An@Bn is more stable than An&Bn in terms of structure and energy, and UB36 in an aqueous solution is the most stable molecular in this research. The IR and UV-vis spectra of An&Bm and An@Bn are computationally predicted to facilitate further experimental investigations. Charge-transfer spectroscopy decomposes the total UV-Vis absorption curve into the contributions of different excitation features, allowing insight into what form of electronic excitation the UV–Vis absorption peak is from the perspective of charge transfer between the An atoms and borospherenes.

/pdf/a-systemic-insight-into-exohedral-actinides-and-endohedral-lffxy8jp.pdf

A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&Bm and An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)

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Actinyl-Carboxylate Complexes [AnO2(COOH) n (H2O) m ]2-n (An = U, Np, Pu, and Am; n = 1-3; m = 0, 2, 4; 2n + m = 6): Electronic Structures, Interaction Features, and the Potential to Adsorbents toward Cs Ion.

A Systemic Insight into Exohedral Actinides and Endohedral Borospherenes: An&Bm and An@Bn (An=U, Np, Pu; m = 28, 32, 34, 36, 38, 40; n = 36, 38, 40)