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Noble Gas Compounds and Chemistry II

A special issue of Molecules (ISSN 1420-3049). This special issue belongs to the section "Computational and Theoretical Chemistry".

Deadline for manuscript submissions: 31 October 2024 | Viewed by 6624

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Department for Innovation in Biological, Agro-Food and Forest Systems (DIBAF), University of Tuscia, Via San Camillo De Lellis, Viterbo, Italy
Interests: noble-gas chemistry; gas-phase ion chemistry; computational chemistry; methods of bonding analysis; interstellar chemistry
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Department of Chemistry and Biochemistry, National Chung Cheng University, Chia-Yi 621, Taiwan
Interests: atmospheric chemistry; combustion chemistry; noble-gas chemistry; gas-phase reaction dynamics; kinetic isotope effects; tunneling effects; molecular modeling; quantum chemical calculation
Special Issues, Collections and Topics in MDPI journals

Special Issue Information

Dear Colleagues,

The general inertness of noble gases could suggest a limited variety of compounds and bonding motifs, but this could not be further from the truth. The “inert” elements are, in fact, capable of forming chemical bonds of quite a different character, ranging from the weakest van der Waals contacts to strong covalent bonds, a variety which is probably unique in the periodic system. Thus, working under appropriate conditions, even the most unreactive helium, neon, and argon can be fixed into truly combined species. Furthermore, all noble gases, despite being resistant to forming true covalent or ionic bonds, are quite sensitive to polarization by the binding partners and form non-covalent species ranging from pure (or nearly pure) dispersive complexes to systems featuring appreciable contributions of induction and charge transfer. Thus, the study of noble gas compounds offers an exciting opportunity to explore the entire spectrum of the chemical bond. Furthermore, the chemical bonding strength of noble-gas atoms is extremely sensitive to the identities of the bonding partner, the overall electric charges, and spin multiplicities. Consequently, the study of noble-gas chemistry would provide us with a deeper understanding of the nature of chemical interactions, electronic structures, and chemical reactions. Thus, the aim of this issue is to offer illustrative examples of the results achievable through experimental and theoretical techniques. 

Prof. Dr. Felice Grandinetti
Prof. Dr. Wei-Ping Hu
Guest Editors

Manuscript Submission Information

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Keywords

  • noble gases
  • bonding analysis
  • chemical bond
  • non-covalent interactions
  • noble-gas chemistry
  • stability of noble-gas-containing molecules
  • reactions of noble-gas-containing molecules

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Published Papers (4 papers)

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Research

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12 pages, 6817 KiB  
Article
A Detailed Study of Electronic and Dynamic Properties of Noble Gas–Oxygen Molecule Adducts
by Caio Vinícius Sousa Costa, Guilherme Carlos Carvalho de Jesus, Luiz Guilherme Machado de Macedo, Fernando Pirani and Ricardo Gargano
Molecules 2022, 27(21), 7409; https://doi.org/10.3390/molecules27217409 - 1 Nov 2022
Cited by 1 | Viewed by 1300
Abstract
In this work, the binding features of adducts formed by a noble gas (Ng = He, Ne, Ar, Kr, Xe, and Rn) atom and the oxygen molecule (O2) in its ground Σg3, in the past target of [...] Read more.
In this work, the binding features of adducts formed by a noble gas (Ng = He, Ne, Ar, Kr, Xe, and Rn) atom and the oxygen molecule (O2) in its ground Σg3, in the past target of several experimental studies, have been characterized under different theoretical points of view to clarify fundamental aspects of the intermolecular bond. For the most stable configuration of all Ng–O2 systems, binding energy has been calculated at the theory’s CCSD(T)/aug-cc-pVTZ level and compared with the experimental findings. Rovibrational energies, spectroscopic constants, and lifetime as a function of temperature were also evaluated by adopting properly formulated potential energy curves. The nature of the interaction involved was deeply investigated using charge displacement analysis, symmetry-adapted perturbation theory (SAPT), and natural bond orbital (NBO) methods. In all adducts, it was found that the charge transfer plays a minor role, although O2 is an open shell species exhibiting a positive electron affinity. Obtained results also indicate that the dispersion attraction contribution is the main responsible for the complex stability. Full article
(This article belongs to the Special Issue Noble Gas Compounds and Chemistry II)
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13 pages, 2310 KiB  
Article
Adsorption of Helium and Hydrogen on Triphenylene and 1,3,5-Triphenylbenzene
by Stefan Bergmeister, Siegfried Kollotzek, Florent Calvo, Elisabeth Gruber, Fabio Zappa, Paul Scheier and Olof Echt
Molecules 2022, 27(15), 4937; https://doi.org/10.3390/molecules27154937 - 3 Aug 2022
Cited by 1 | Viewed by 1660
Abstract
The adsorption of helium or hydrogen on cationic triphenylene (TPL, C18H12), a planar polycyclic aromatic hydrocarbon (PAH) molecule, and of helium on cationic 1,3,5-triphenylbenzene (TPB, C24H18), a propeller-shaped PAH, is studied by a combination of [...] Read more.
The adsorption of helium or hydrogen on cationic triphenylene (TPL, C18H12), a planar polycyclic aromatic hydrocarbon (PAH) molecule, and of helium on cationic 1,3,5-triphenylbenzene (TPB, C24H18), a propeller-shaped PAH, is studied by a combination of high-resolution mass spectrometry and classical and quantum computational methods. Mass spectra indicate that HenTPL+ complexes are particularly stable if n = 2 or 6, in good agreement with the quantum calculations that show that for these sizes, the helium atoms are strongly localized on either side of the central carbon ring for n = 2 and on either side of the three outer rings for n = 6. Theory suggests that He14TPL+ is also particularly stable, with the helium atoms strongly localized on either side of the central and outer rings plus the vacancies between the outer rings. For HenTPB+, the mass spectra hint at enhanced stability for n = 2, 4 and, possibly, 11. Here, the agreement with theory is less satisfactory, probably because TPB+ is a highly fluxional molecule. In the global energy minimum, the phenyl groups are rotated in the same direction, but when the zero-point harmonic correction is included, a structure with one phenyl group being rotated opposite to the other two becomes lower in energy. The energy barrier between the two isomers is very small, and TPB+ could be in a mixture of symmetric and antisymmetric states, or possibly even vibrationally delocalized. Full article
(This article belongs to the Special Issue Noble Gas Compounds and Chemistry II)
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17 pages, 10579 KiB  
Article
Noble Gas—Silicon Cations: Theoretical Insights into the Nature of the Bond
by Stefano Borocci, Felice Grandinetti and Nico Sanna
Molecules 2022, 27(14), 4592; https://doi.org/10.3390/molecules27144592 - 19 Jul 2022
Cited by 2 | Viewed by 1111
Abstract
The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX3+ (Ng = He-Rn; X = H, F, Cl) and NgSiF22+ (Ng = [...] Read more.
The structure, stability, and bonding situation of some exemplary noble gas-silicon cations were investigated at the MP2/aVTZ level of theory. The explored species include the mono-coordinated NgSiX3+ (Ng = He-Rn; X = H, F, Cl) and NgSiF22+ (Ng = He-Rn), the di-coordinated Ar2SiX3+ (X = H, F, Cl), and the “inserted” FNgSiF2+ (Ng = Kr, Xe, Rn). The bonding analysis was accomplished by the method that we recently proposed to assay the bonding situation of noblegas compounds. The Ng-Si bonds are generally tight and feature a partial contribution of covalency. In the NgSiX3+, the degree of the Ng-Si interaction mirrors the trends of two factors, namely the polarizability of Ng that increases when going from Ng = He to Ng = Rn, and the Lewis acidity of SiX3+ that decreases in the order SiF3+ > SiH3+ > SiCl3+. For the HeSiX3+, it was also possible to catch peculiar effects referable to the small size of He. When going from the NgSiF3+ to the NgSiF22+, the increased charge on Si promotes an appreciable increase inthe Ng-Si interaction, which becomes truly covalent for the heaviest Ng. The strength of the bond also increases when going from the NgSiF3+ to the “inserted” FNgSiF2+, likely due to the cooperative effect of the adjacent F atom. On the other hand, the ligation of a second Ar atom to ArSiX3+ (X = H, F, Cl), as to form Ar2(SiX3+), produces a weakening of the bond. Our obtained data were compared with previous findings already available in the literature. Full article
(This article belongs to the Special Issue Noble Gas Compounds and Chemistry II)
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Review

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19 pages, 791 KiB  
Review
Spectral Signatures of Protonated Noble Gas Clusters of Ne, Ar, Kr, and Xe: From Monomers to Trimers
by Jake A. Tan and Jer-Lai Kuo
Molecules 2022, 27(10), 3198; https://doi.org/10.3390/molecules27103198 - 17 May 2022
Cited by 6 | Viewed by 1679
Abstract
The structures and spectral features of protonated noble gas clusters are examined using a first principles approach. Protonated noble gas monomers (NgH+) and dimers (NgH+Ng) have a linear structure, while the protonated noble gas trimers (Ng3H+ [...] Read more.
The structures and spectral features of protonated noble gas clusters are examined using a first principles approach. Protonated noble gas monomers (NgH+) and dimers (NgH+Ng) have a linear structure, while the protonated noble gas trimers (Ng3H+) can have a T-shaped or linear structure. Successive binding energies for these complexes are calculated at the CCSD(T)/CBS level of theory. Anharmonic simulations for the dimers and trimers unveil interesting spectral features. The symmetric NgH+Ng are charactized by a set of progression bands, which involves one quantum of the asymmetric Ng-H+ stretch with multiple quanta of the symmetric Ng-H+ stretch. Such a spectral signature is very robust and is predicted to be observed in both T-shaped and linear isomers of Ng3H+. Meanwhile, for selected asymmetric NgH+Ng’, a Fermi resonance interaction involving the first overtone of the proton bend with the proton stretch is predicted to occur in ArH+Kr and XeH+Kr. Full article
(This article belongs to the Special Issue Noble Gas Compounds and Chemistry II)
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Planned Papers

The below list represents only planned manuscripts. Some of these manuscripts have not been received by the Editorial Office yet. Papers submitted to MDPI journals are subject to peer-review.

Title: Rovibrational spectroscopy of astrochemical complex of noble gases
Authors: José Roberto dos Santos Politi
Affiliation: Universidade de Brasília, Brasilia, Brazil
Abstract: This study focused on the accurate determination of rovibrational spectroscopic properties for van der Waals systems relevant in astrochemical and spectroscopic fields: NH3...He (12 electrons), NH3...Ne (20 electrons), NH3...Ar (28 electrons), CH4...He (12 electrons) and CH4...Ne (20 electrons). The methodology is based on generating potential energy curves (PECs) via CCSD(T) (all-electron) with counterpoise correction (CP) for basis set superposition error (BSSE) and extrapolation to the complete basis set (CBS) limit, using Dunning basis sets: aug-cc-pVXZ, with X=D, T, Q, and 5. Two potential functions, extended-Rydberg and Improved Lennard-Jones (ILJ), were employed for PEC fittings. Through Dunham and Discrete Variable Representation (DVR) methodologies, we determined the following rovibrational spectroscopic properties: spectroscopic constants, vibrational levels, and vibrational transitions. Furthermore, it was possible to obtain the decomposition lifetime of the studied complexes. Additionally, a comparison was made between the total energy obtained with CCSD(T), with and without CP correction, and the total energy obtained with another reference method without corrections: Diffusion quantum Monte Carlo (DMC). No calculations for these systems using the all-electron approach (CCSD(T)) were found in the literature. The results concerning spectroscopic properties (especially spectroscopic constants) were also not found in the literature, representing, at first glance, unprecedented results for the complexes under consideration.

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