Article
Chemistry, Physical
Richard Beckmann, Rafal Topolnicki, Dominik Marx
Summary: This article investigates the effects of interactions between different numbers of helium atoms and protonated acetylene on its structure and dynamics. The results show that microsolvation by helium significantly affects the structure of C2H3+, and solvation becomes increasingly isotropic after adding six or more helium atoms. This study provides a basis for further exploration of the effects of tagging on the structure of flexible molecules.
JOURNAL OF PHYSICAL CHEMISTRY A
(2023)
Article
Chemistry, Physical
Yuri Ito, Mizuhiro Kominato, Yuji Nakashima, Keijiro Ohshimo, Fuminori Misaizu
Summary: The infrared photodissociation of protonated water clusters with an Ar atom was studied using an imaging technique to analyze their vibrational dynamics. The dynamics of each OH stretching vibration was observed through the selective photoexcitation of different cluster sizes and modes. The translational energy distributions of the photofragments were compared between different excited states, revealing different relaxation processes for H3O+-Ar and H+(H2O)(2)-Ar clusters.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Summer L. Sherman, Kaitlyn C. Fischer, Etienne Garand
Summary: In this study, we investigated the conformational and isomeric populations in gas-phase protonated tripeptides using infrared predissociation spectroscopy. The results showed that the position of the methyl side-chain has a significant impact on the 3-D structure of the peptide, and the exact amino acid sequence determines the structural populations. These changes in structural populations can be explained by the electron-donating effect of the methyl side-chain.
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Physical
Chih-Kai Lin, Qian-Rui Huang, Ying-Cheng Li, Ha-Quyen Nguyen, Jer-Lai Kuo, Asuka Fujii
Summary: Infrared predissociation spectroscopy was used to record the intriguing vibrational features of solvated protonated methanol between 2400-3800 cm(-1). The positions of OH stretching modes absorption bands are sensitive to solvation environments, with changes in these environments leading to changes in vibrational features. Theoretical analyses based on ab initio anharmonic algorithm not only reproduce experimentally observed features, but also elucidate the magnitudes of couplings and interplay between two mechanisms, providing convincing assignments of spectral patterns.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Elizabeth Florez, Nancy Acelas, Sara Gomez, Cacier Hadad, Albeiro Restrepo
Summary: This work provides a detailed analysis of the thermodynamic factors and intermolecular interactions that stabilize (water)(20) cavities and methane clathrate. The study reveals a complex interplay between entropy and enthalpy contributions, and highlights the role of non-covalent interactions in stabilizing the CH4@5(12) clathrate.
Article
Chemistry, Inorganic & Nuclear
Julia-Maria Huebner, Walter Jung, Marcus Schmidt, Matej Bobnar, Primoz Kozelj, Bodo Boehme, Michael Baitinger, Martin Etter, Yuri Grin, Ulrich Schwarz
Summary: Rb8B8Si38 forms under high-pressure, high-temperature conditions and exhibits unique properties such as inertness to strong acids and bases, high thermal stability, electronic balance, diamagnetism, and semiconducting behavior. The compound is characterized as a Zintl phase through chemical bonding analysis using the electron localizability approach.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Physical
Dongbo Mi, Junqiang Xu, Yunpeng Zhang, Tenggao Zhu, Jiewen Ouyang, Xiaofeng Dong, Konstantin Chingin
Summary: Protonated water-hydrogen clusters [H+(H2O)(n)center dot m(H-2)] can be produced at room temperature through the association of protonated water clusters H+(H2O)(n) with H-2 gas, without any cooling necessary. A proposed mechanism for the formation of the protonated water-hydrogen complexes.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
C. Metais, C. Petuya, S. Espert, J. Ollivier, L. Martin-Gondre, A. Desmedt
Summary: Gas clathrate hydrate solid materials are widely present in nature and are also of technological relevance, with nitrogen hydrate being particularly interesting due to its role in promoting the methane replacement reaction by carbon dioxide. The structural properties of nitrogen hydrate depend strongly on the cage occupancy, with sI structure exhibiting higher bulk elasticity compared to sII structure. Energy analysis reveals the key role of cage occupancy in determining the type of hydrate structure formed, which could be useful for experimentally estimating the cage occupancy.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
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
Chemistry, Physical
Shukang Jiang, Mingzhi Su, Shuo Yang, Chong Wang, Qian-Rui Huang, Gang Li, Hua Xie, Jiayue Yang, Guorong Wu, Weiqing Zhang, Zhaojun Zhang, Jer-Lai Kuo, Zhi-Feng Liu, Dong H. Zhang, Xueming Yang, Ling Jiang
Summary: The study uses a tunable vacuum ultraviolet free electron laser to unmask the vibrational signatures of dynamic couplings in neutral trimethylamine-water and trimethylamine-methanol complexes. The experimental results show distinct vibrational characteristics in the two complexes, providing direct evidence for dynamic couplings of hydrogen bonds.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Materials Science, Paper & Wood
Inseok Chae, Luis E. Paniagua-Guerra, Mica L. Pitcher, Roya Koshani, Mengxue Yuan, Yen-Ting Lin, Jongcheol Lee, Steven E. Perini, Amir Sheikhi, Bladimir Ramos-Alvarado, Michael T. Lanagan, Seong H. Kim
Summary: This study investigated the polarization behavior of water molecules in cellulose nanocrystal (CNC) aqueous dispersions using dielectric relaxation spectroscopy. The results showed the presence of two slow relaxation modes as the CNC concentration increased. These modes were found to be similar to the interactions between water molecules and hydroxyl (OH) groups attached to flexible polymer chains, indicating that the CNC surface resembles a polymer-brush surface rather than the crystallographic facets of cellulose I & beta;.
Article
Chemistry, Physical
Shuo Yang, Zhaojun Zhang, Dong H. Zhang
Summary: This study presents a full-dimensional ab initio potential energy surface (PES) and dipole moment surface (DMS) for the ammonia dimer (NH3)2. The PES was fitted using the fundamental invariant neural network method and accurately predicted the dissociation energy of two NH3 monomers.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Martin Andreas Robert George, Otto Dopfer
Summary: In this study, the protonation process of amantadine was investigated using infrared photodissociation spectroscopy and density functional theory calculations. The results revealed the presence of a less stable protonated bicyclic iminium ion in addition to the canonical ammonium ion.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Multidisciplinary Sciences
Alexander Y. Hwang, Rohit Chikkaraddy, David -Benjamin Grys, Oren A. Scherman, Jeremy J. Baumberg, Bart de Nijs
Summary: Nanoconfined few-molecule water clusters are important systems for studying hydrogen bonding, but most experiments are limited to cryogenic temperatures. This study shows that combining Raman spectroscopy with the molecular nanocapsule cucurbituril allows for the sequestration and analysis of water clusters at ambient conditions. The technique provides high-resolution vibrational spectra and can track specific isotopic exchanges inside the water clusters.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Review
Chemistry, Multidisciplinary
Owen J. Curnow, Deborah L. Crittenden
Summary: This review describes and evaluates known solid-state examples of discrete halide hydrates. Most of them are chloride hydrates, with dihalides being the most common discrete clusters in the solid state. However, mono- or multi-halide species are rarely found. On the other hand, polymeric chloride hydrates mostly have 2D layered structures. It is observed that there is a gap in the chloride:water ratio between 8-20 waters per chloride. Different types of halide hydrates are identified, including isolated clusters, 2D layers, and 3D semiclathrates. The only species found in both the solid state and gas phase is [Cl(H2O)](-), which also has a free OH group. The distinctive infrared spectra in the nu(OH) region serve as a useful tool for identification. The agreement between computed gas phase structures and experimentally-observed solid state structures and their vibrational spectra provides confidence that discrete halide hydrate species in the solid state offer insight into the structural motifs of halide hydrates in solution, particularly microsolvated ion-pairs.
