Article
Chemistry, Physical
Sean A. C. McDowell
Summary: A computational study was conducted to investigate the relative stabilities of mono-deuterated isotopomers of three sets of binary hydrogen-bonded complexes. The results showed that deuterium-bonded isotopomers are energetically preferred and this preference can be explained by a simple theoretical model.
CHEMICAL PHYSICS LETTERS
(2023)
Article
Chemistry, Physical
Yuji Nakashima, Yuri Ito, Mizuhiro Kominato, Keijiro Ohshimo, Fuminori Misaizu
Summary: The vibrational predissociation processes of the H2O+Ar complex ion following mid-infrared excitations of the OH stretching modes and bending overtone of the H2O+ unit were studied using photofragment ion imaging. The anisotropy parameters of the angular distributions of the photofragment ions were dependent on the type of rotational excitation, and the translational energy distributions were similar regardless of the excitation modes, suggesting a common relaxation pathway for the prepared excited states. Additionally, the rotational energy of the H2O+ fragment ions, rather than the translational energy, was preferentially distributed, with the rotational excitations discussed based on the steric configuration of the H2O+ and Ar units at the moment of dissociation.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Hujun Shen, Xu Shen, Zhenhua Wu
Summary: In this study, a deep potential (DP) model for H2O was trained to simulate liquid water, demonstrating DFT-level accuracy. The DeePMD simulations accurately captured the experimental Raman spectra of the O-H stretching mode, highlighting the promising potential of this method for modeling the structural properties of water.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Xin Xu, Jun Chen, Xiaoxiao Lu, Wei Fang, Shu Liu, Dong H. Zhang
Summary: In the OH + HCl reaction, the presence of resonance states greatly induces quantum tunneling of hydrogen atoms, causing the reaction rates to deviate substantially from Arrhenius behavior at low temperature.
Article
Chemistry, Physical
Yair Yifrach, Rami Rahimi, Alexander Portnov, Joshua H. Baraban, Ilana Bar
Summary: This study presents a method for extracting dynamical and spatial information from SMI images, exploring patterns to fit kinetic energies and anisotropy parameters, demonstrating good agreement with VMI measurements. The new technique shows potential for improved resolution and extended kinetic energy range, offering promise for applications requiring analysis of charged particles and high energy release processes.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biochemistry & Molecular Biology
Fodil Rachida, Sayede Adlane, Sekkal-Rahal Majda
Summary: The study focused on the nature of improper H-bonds in kappa-carrabiose complexes with various molecules, revealing the key role of rehybridization in the formation of these bonds. Analysis showed that the polarization and contraction of specific bonds were crucial factors in determining the nature of these H-bonds.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Electrochemistry
Malgorzata Czichy, Patryk Janasik, Radoslaw Motyka, Pawel Zassowski, Eugenia Grabiec, Aleksandra Wolinska-Grabczyk, Mieczyslaw Lapkowski
Summary: A mixture of three constitutional isomers containing terminal reactive phthaloperinone units was obtained through condensation reaction, leading to the formation of multidirectional crosslinked products. The electropolymerization process was influenced by the isomer used, which was related to the intermediate products formed during electrooxidation. The study highlighted the impact of intermediate products on the final structure and stability of the products.
ELECTROCHIMICA ACTA
(2021)
Article
Chemistry, Physical
Guoliang Li, Ying Yao, Shengyao Lu, Yaoming Xie, Gary E. Douberly, Henry F. Schaefer
Summary: The study investigated the pathways and energetic characteristics of the reaction between chlorine atom and water trimer, revealing significant differences in the energetics compared to fluorine reaction.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
David T. Anderson, Mario E. Fajardo, C. Michael Lindsay
Summary: Infrared spectroscopic studies were conducted on (HCl)2, HCl-DCl, and (DCl)2 isolated in solid parahydrogen to probe the impact of quantum solvation on large-amplitude tunneling motions. The results showed distinct fine structures in the spectra, providing insights into the vibration-rotation-tunneling transitions of the clusters in the solid matrix.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Zhizai Li, Guoqiang Peng, Huanyu Chen, Chang Shi, ZhenHua Li, Zhiwen Jin
Summary: Metal-free perovskites have attracted attention for their chemical diversity and eco-friendly properties, and have recently been used for X-ray detection with superior carrier behavior. By introducing multiple hydrogen bonds, we successfully synthesized a metal-free perovskite with enhanced lattice stability and inhibited ionic migration. This material exhibits low trap density, high mu tau products, and structural flexibility, enabling a flexible X-ray detector with high sensitivity, low detection limit, and superior spatial resolution.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Physical
J. Philipp Wagner, David C. McDonald, Jason E. Colley, Peter R. Franke, Michael A. Duncan
Summary: Protonated HCl dimer and trimer complexes were prepared and investigated using photodissociation spectroscopy and theoretical calculations, providing insights into their structures and anharmonic vibrations.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Spectroscopy
Ankit Raj, Yu-Jou Chen, Chien-Lung Wang, Hiro-o Hamaguchi
Summary: Raman spectra of hydrogen-bonded water oligomers have been successfully resolved from the Raman spectra of tetrahydrofuran (THF)-water binary solutions using multivariate curve resolution with alternating least-squares (MCR-ALS) analysis, assisted by hypothetical addition multivariate analysis with numerical differentiation (HAMAND) procedure, providing new insights into hydrogen bonding formation in aqueous systems.
JOURNAL OF RAMAN SPECTROSCOPY
(2022)
Article
Chemistry, Multidisciplinary
Sixue Ouyang, Chuyao Chen, Peiru Lin, Wanjia Wu, Guanjun Chen, Pengfei Li, Mingyan Sun, Huiting Chen, Zhiyuan Zheng, Yuanyuan You, Sike Lv, Peng Zhao, Bingquan Lin, Jia Tao
Summary: Magnetic resonance imaging (MRI) is an important tool for diagnosing cancer, but current clinical MRI contrast agents have limitations. To address these issues, a hydrogen-bonded organic framework-based MRI contrast agent (PFC-73-Mn) was developed. PFC-73-Mn exhibited high longitudinal relaxation rate under clinical MRI scanner and could be administered in smaller doses for accurate diagnosis of multiple types of cancers, including breast tumors and orthotopic glioma. PFC-73-Mn represents a promising new approach for tumor imaging, particularly in early-stage cancer.
Article
Chemistry, Physical
Subhasish Mallick, Pradeep Kumar
Summary: The study investigates the mode specificity in the microsolvated OH(H2O) + HCl reaction and finds that vibrational excitation of the HCl mode plays a key role, with the reaction being affected by translational energy differently in ground and excited states compared to the bare reaction. In contrast to the bare reaction, the reactivity of the microsolvated reaction is higher for vibrational excited states within the selected range of translational energies.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Chemistry, Multidisciplinary
Yuan Liang, Ran An, Pengye Du, Pengpeng Lei, Hongjie Zhang
Summary: Developing hydrogen-bonded organic frameworks (HOFs) materials for cancer therapy faces the challenge of limited penetration depth of UV-Vis light. In this study, NIR-activated upconversion nanoparticles/HOFs (UHOFs) nanocomposites were synthesized using a ligand-graft stepwise method. The UHOFs showed good biocompatibility and efficient cancer ablation ability, making them suitable for non-invasive deep cancer therapy.