Article
Chemistry, Physical
Laura Vietze, Ellen H. G. Backus, Mischa Bonn, Maksim Grechko
Summary: In condensed molecular matter, low-frequency modes play a crucial role in determining thermodynamic parameters and functions, and can be measured directly using two-dimensional terahertz-infrared-visible spectroscopy. However, interference between signals from different excitation pathways may complicate the analysis of spectra.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Instruments & Instrumentation
James A. de Haseth
Summary: There is considerable confusion when naming vibrations in infrared and Raman spectra, with one common error being the misidentification of some stretching and bending vibrations as asymmetric. In reality, there are no truly asymmetric vibrations, as such vibrations involve rotations and translations. The correct term for these vibrations is antisymmetric, as demonstrated through molecular symmetry operations.
APPLIED SPECTROSCOPY
(2022)
Article
Chemistry, Physical
Chengchao Wang, Xiaoning Li, Linhua Liu
Summary: This study presents a theoretical protocol to accurately predict the complex refractive indices of organic polymers, which can guide the discovery and design of high-refractive index materials.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Wulan Zeng, Xia Wang, Xiangjun Kong, Youwang Li, Yunju Zhang
Summary: A new spirocompound (DMP) with a thiourea group was designed and synthesized, and its structure was confirmed by various analytical techniques. Theoretical calculations using density functional theory showed good agreement with experimental results. DMP exhibited a HOMO-LUMO energy gap of 3.88 eV and thermal stability up to 200°C. Furthermore, properties such as Mulliken population analysis, Hirshfeld surfaces analysis, MEP, NLO, and NBO of DMP were discussed.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Multidisciplinary
Hanna Morales Hernandez, Qiwei Sun, Matthew Rosati, Rebecca L. M. Gieseking, Christopher J. Johnson
Summary: The role of hydrogen atoms as surface ligands on metal nanoclusters is of profound importance but remains difficult to directly study. Here, we used gas-phase infrared spectroscopy to directly test the behavior of hydrogen atoms in the prototypical Au-9(PPh3)(8)H2+ nanocluster. Our results support the notion that hydrogen atoms in the nanocluster behave as acidic protons and play key roles in synthetic or catalytic mechanisms.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2023)
Article
Chemistry, Physical
T. J. Sanders, J. L. Allen, J. Horvat, R. A. Lewis
Summary: The terahertz transmittance spectra of l-alanine were measured using a single crystal for the first time, revealing 18 absorptions between 20 and 250 cm(-1). As temperature increased, all modes exhibited spectral redshift except for the 91 and 128 cm(-1) modes, which showed anomalous blueshifting behavior. Density-functional theory modeling helped assign all observed modes, confirming the phonon origin of the absorptions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Jason Hsu, Ahmed M. Eid, Connor Randall, Mohamed S. E. Houache, Yaser Abu-Lebdeh, Hind A. Al-Abadleh
Summary: This study investigates the surface interactions of major intermediates in CO2 electrochemical reduction (CO2ER) using copper oxide nanoparticles. The results suggest that hydrogen bonding may play a more important role in the CO2ER reaction mechanism than previously thought, contributing to the low product selectivity.
Review
Chemistry, Physical
Mohamad Toutounji
Summary: This review combines electronic optical response function theory with the mixed quantum-classical (MQC) Liouville equation (MQCLE) to investigate electronic spectroscopy in MQC media. The study demonstrates the utility and efficiency of the mixed quantum-classical dynamics (MQCD) formalism in probing condensed systems, where quantum mechanics and classical mechanics are combined. The author applies the MQCD framework to analyze electronic dephasing, electron-phonon coupling, and the shape and symmetry of spectral profiles, providing novel insights and accurate results. Rating: 9/10
JOURNAL OF CHEMICAL THEORY AND COMPUTATION
(2023)
Article
Chemistry, Multidisciplinary
Haixia Zhong, Mingchao Wang, Mahdi Ghorbani-Asl, Jichao Zhang, Khoa Hoang Ly, Zhongquan Liao, Guangbo Chen, Yidan Wei, Bishnu P. Biswal, Ehrenfried Zschech, Inez M. Weidinger, Arkady V. Krasheninnikov, Renhao Dong, Xinliang Feng
Summary: By synthesizing metal-heteroatom-doped two-dimensional conjugated covalent organic frameworks (2D c-COFs), enhanced activity and selectivity of electrocatalytic NRR to ammonia have been achieved, making them among the best NRR electrocatalysts.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Bo Xiang, Zimo Yang, Yi-Zhuang You, Wei Xiong
Summary: Coherence delocalization has been studied on a coupled-cavity molecular polariton platform using ultrafast two-dimensional infrared hyperspectral imaging. Unidirectional coherence delocalization has been observed in frequency and real space. The dissipation of delocalized photon from high-energy to low-energy modes enables this directionality. Experiments further show that only energetically nearby polaritons can form coherences that survive long-range environmental fluctuations.
ADVANCED OPTICAL MATERIALS
(2022)
Article
Chemistry, Physical
Chih-Kai Lin, Qian-Rui Huang, Michitoshi Hayashi, Jer-Lai Kuo
Summary: The study focused on the vibrational spectra of methylammonium ion in organic-inorganic halide perovskites, showing its sensitive and complex features in the 3 μm region. The simulated results were consistent with experimental observations, aiding in interpretation and analysis of experimental data, expanding the research methodology.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Inorganic & Nuclear
Seham K. Abdel-Aal, A. Ouasri
Summary: In this study, the structures and properties of hybrid perovskite crystals were investigated using various analysis methods, including structural analysis, thermal analysis, infrared spectroscopy, and UV-visible spectroscopy. The research findings revealed different thermal behavior and absorption spectra for salts with different structures, which is important for understanding and optimizing the applications of these materials.
Article
Multidisciplinary Sciences
Yurii N. Zhuravlev, Victor V. Atuchin
Summary: The Raman scattering, infrared absorption, and reflection spectra of four different crystals (BaZnBO3F, BaAlBO3F2, BaZn3BO3F2, and BaZnCO3F2) were studied using the CRYSTAL package. The study showed that the spectra were influenced by the layered structure of the crystals and the symmetry of the crystal lattice.
Article
Chemistry, Inorganic & Nuclear
Alexander M. Fedoseev, Mikhail S. Grigoriev, Iraida A. Charushnikova, Nina A. Budantseva, Nadezhda M. Stanetskaya, Vladimir S. Tyurin
Summary: New complexes of neptunyl(V) isothiocyanate with 4'-aryl-substituted 2,2':6',2 ''-terpyridines and N,N-dimethylacetamide were obtained and their structures were determined by X-ray diffraction analysis. The neptunium coordination polyhedra were found to be pentagonal bipyramids. The substituted terpyridines were shown to be efficient for the extraction of various valence forms of neptunium from the isothiocyanate solutions.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Malte Sellin, Christian Friedmann, Maximilian Maylaender, Sabine Richert, Ingo Krossing
Summary: This study successfully synthesized clustered transition metal carbonyl cations through different reaction methods, revealing their behavior and structural characteristics under specific conditions.