Article
Chemistry, Physical
Subrahmanya Prasad Kuntar, Ayan Ghosh, Tapan K. Ghanty
Summary: Recent findings on the enhancement of noble gas-noble metal bonding strength through hydrogen doping have led to the exploration of noble gas inserted neutral compounds involving noble metal trimeric ions. Computational methods were used to investigate the structures, stabilities, and charge distribution of the predicted molecules. The results suggest that the noble gas-metal bond has partial covalent character. The study also indicates that these predicted molecules could potentially be prepared and characterized experimentally.
Article
Chemistry, Physical
Subrahmanya Prasad Kuntar, Ayan Ghosh, Tapan K. Ghanty
Summary: This study explores a novel class of neutral noble gas-inserted phosphorus trifluoride and pentafluoride molecules. The computational results suggest that these predicted molecules are stable and the chemical bonds in them can be classified as covalent and ionic bonds.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Jake A. A. Tan, Rona F. Barbarona, Jer-Lai Kuo
Summary: In this study, the vibrational structure of N2H+Ng (Ng = {He, Ne, Ar, Kr, Xe, and Rn}) was investigated using reduced-dimensional calculations. It was found that the vibrational coupling in N2H+ can be controlled by tagging it with different noble gases, resulting in interesting anharmonic effects such as Fermi resonance and combination bands. The comparison of the vibrational spectra revealed a transition of .H+ from an Eigen-like to a Zundel-like state. Additionally, the binding energies for the elimination of Ng in N2H+Ng were determined.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Mark R. Bortolus, Helene P. A. Mercier, David S. Brock, Gary J. Schrobilgen
Summary: The NgF(2) center dot MOF4 and XeF2 center dot 2MOF(4) complexes were synthesized using anhydrous HF solvent and melts, and their structures were characterized by single-crystal X-ray diffraction. The bond lengths in these complexes were found to follow fluoride-ion affinity trends, and quantum-chemical calculations revealed that the M---F-b bonds are predominantly electrostatic, sigma-hole type bonds.
CHEMISTRY-A EUROPEAN JOURNAL
(2022)
Article
Biochemistry & Molecular Biology
Stefano Borocci, Felice Grandinetti, Nico Sanna
Summary: The research explored the structure, stability, and bonding character of fifteen (Ng-H-Ng)(+) and (Ng-H-Ng')(+) compounds using theoretical calculations. The variations in bond distances and dissociation energies were nicely correlated with the bonding situations, illustrating the peculiar capability of noble gases to undergo interactions covering the entire spectrum of the chemical bond.
Article
Chemistry, Physical
Subrahmanya Prasad Kuntar, Pragya Chopra, Ayan Ghosh, Tapan K. Ghanty
Summary: Recent experimental detection of noble gas inserted fluorocarbenes has motivated the exploration of noble gas inserted noble metal fluorocarbene molecules. Quantum chemical calculations showed the stability and characteristics of these molecules, indicating the possibility of their preparation and characterization by experimental techniques.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Multidisciplinary
Jiali Huang, Yunbin Li, Hao Zhang, Zhen Yuan, Shengchang Xiang, Banglin Chen, Zhangjing Zhang
Summary: This article reports the structure of a new type of microporous material, hydrogen-bonded organic frameworks (HOFs), with a 4-fold interpenetrated diamond network structure, which exhibits excellent chemical and thermal stability. The activated HOF-FJU-46 shows the highest xenon uptake and xenon/krypton selectivity among the reported HOFs to date.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Geochemistry & Geophysics
Kai Wang, Xiancai Lu, Xiandong Liu, Mengzi Zhou, Kun Yin
Summary: This study investigates the partition coefficients of noble gases between liquid iron and molten silicates, and suggests that Earth's core may have preserved significant amounts of noble gases. The partition coefficients are mainly influenced by temperature, with an increase at higher temperatures. The results provide insights into the formation and evolution of the Earth's core.
GEOCHIMICA ET COSMOCHIMICA ACTA
(2022)
Article
Chemistry, Multidisciplinary
Youngseok Lee, Heejung Yeom, Daehan Choi, Sijun Kim, Jangjae Lee, Junghyung Kim, Hyochang Lee, ShinJae You
Summary: In this study, SiO2 etching was conducted using FC plasmas diluted with different noble gases, namely Ar, Kr, and Xe. It was found that the gas mixtures of Ar, Kr, and Xe exhibit significantly different dependencies on the FC precursor flow rate and the pattern width. These findings were elucidated based on plasma diagnostic results and are expected to provide a practical etching database for diverse applications in the semiconductor industry.
Review
Biochemistry & Molecular Biology
Jake A. Tan, Jer-Lai Kuo
Summary: In this study, the structures and spectral features of protonated noble gas clusters were investigated using a first principles approach. It was found that protonated noble gas monomers and dimers have a linear structure, while the trimers can have a T-shaped or linear structure. Additionally, interesting spectral features such as progression bands and Fermi resonance interactions were observed.
Article
Physics, Condensed Matter
Joseph Gal, Lonia Friedlander
Summary: This study presents alternative bulk moduli for He, Ne, Ar, Xe, and Kr, based on a specific criterion and constraints. It also discusses the crystallographic phase transitions and melting curves of these rare gases, with a focus on the anomalous behavior of the melting curve of Helium-4. The correct determination of bulk moduli is crucial for understanding the flattening of melting curves in the hcp region.
PHYSICA B-CONDENSED MATTER
(2022)
Article
Multidisciplinary Sciences
Federico Palazzetti, Cecilia Coletti, Alessandro Marrone, Fernando Pirani
Summary: Multidimensional potential energy surfaces for heavy noble gas-propylene oxide systems were obtained using a phenomenological method. These surfaces, solely determined by anisotropic van der Waals interaction components, were given in an analytical form and can easily be used in molecular simulations. The study identified several potential energy minima on the surfaces, which were verified and characterized using high level ab initio calculations.
Article
Chemistry, Physical
Regis T. Santiago, Roberto L. A. Haiduke
Summary: The study evaluated the relativistic effects on energetic quantities of the HNgF -> HF + Ng (Ng = Ar, Kr, Xe, and Rn) reactions, finding that scalar relativistic corrections and spin-orbit coupling almost completely cancel out when reacting with the heaviest noble gas, radon. The contribution signs of energy variation during the reaction are reversed, impacting the rate constant values.
JOURNAL OF MOLECULAR STRUCTURE
(2022)
Article
Chemistry, Physical
Jake A. Tan, Jer-Lai Kuo
Summary: Matrix isolation experiments have been used to study the infrared spectra of proton-bound rare gas complexes. However, little attention has been paid to the Fermi resonance interaction between the H+ stretch and bend overtone in asymmetric proton-bound rare gas dimers. This study investigates this interaction in KrH(+)Rg and XeH(+)Rg complexes, providing new assignments for their spectra and calculating binding energies at the CCSD(T)/CBS level.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
M. A. Torcivia, Steven M. E. Demers, Katherine L. Broadwater, Douglas B. Hunter
Summary: Separation of noble gases from air currently involves an energy-intensive and expensive cryogenic distillation process. This study explores the potential of Ag, Cu, and Pd functionalized zeolite chabazite as a more cost-effective alternative. The results show that Ag-functionalized chabazite exhibits the highest affinity for Xe, suggesting a mechanism involving the formation of Ag nanoclusters that alter the surface state of the chabazite and promote Xe adsorption.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
