Article
Chemistry, Physical
Bruce S. Ault
Summary: This study investigated the photolytically-induced reactions of ozone with vinyl bromide and vinyl fluoride in argon matrixes under red LED or Hg lamp irradiation. The main products were bromoacetaldehyde for vinyl bromide and fluorooxirane for vinyl fluoride. The results were consistent with earlier studies and supported by extensive DFT calculations.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Analytical
Henry West, Gavin E. Reid
Summary: Sterols, a class of lipid molecules, play critical functional roles in mammalian biology and are commonly analyzed using high performance liquid chromatography coupled with tandem mass spectrometry. This study explores novel approaches, including 213 nm photodissociation MS/MS and hybrid multistage-MS/MS, for improved structural characterization of sterol lipids, showing promising results in isomeric differentiation of oxysterols. The research demonstrates the potential of using UVPD-MS/MS and hybrid collision induced-MS/MS approaches for enhanced analysis of sterol lipids.
ANALYTICA CHIMICA ACTA
(2021)
Article
Chemistry, Physical
Hanna Rostkowska, Anna Luchowska, Leszek Lapinski, Maciej J. Nowak
Summary: The study revealed that photoconversion rates are lower for five-membered thione compounds isolated in n-H-2 matrices compared to those isolated in Ar matrices, while six-membered thione compounds show a UV-induced conversion rate of 25-50% in n-H-2 compared to Ar matrices.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Spectroscopy
Yanhui Liu, Guanjun Wang, Yanying Zhao
Summary: The infrared photodissociation spectroscopy was used to characterize the nitrobenzene radical anion (NB-). The results showed that NB(Ar)- had eight strong peaks in the fingerprint region which could be assigned to different vibrational modes. By comparing with density functional theoretical (DFT) calculation, it was proved that this method could effectively characterize the structures of NB(Ar)- and other NBn (n > 1) clusters.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2023)
Article
Chemistry, Multidisciplinary
Zhiling Liu, Jing He, Ya Li, Yan Bai, Qingyang Lin, Yurong Guo, Fuqiang Zhang, Haishun Wu, Jianfeng Jia
Summary: A computational study was conducted on the isoelectronic ArR+ species with R = CH3, NH2, OH, and F, revealing the nature of the Ar-E bonds in these complexes. The Ar -> R+ bond was found in ArCH3+ and ArNH2+ complexes, while the Ar-E bonds in ArOH+ and ArF+ were better described as electron-sharing Ar+-R bonds.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Physical
Ilya S. Sosulin, Ekaterina S. Shiryaeva, Daniil A. Tyurin, Vladimir I. Feldman
Summary: This study investigated the reactions of oxygen atoms with fluoroform (CHF3) molecules and their degradation products. The results provide insights into the impact of fluorinated compounds on atmospheric chemistry and the mechanisms of chemical processes under UV and ionizing radiation. The reactions of hot O(D-1) atoms produced by X-ray or UV radiation with appropriate precursors (N2O or H2O) led to the formation of carbonyl fluoride (COF2) and its complex with HF. The reactions between singlet oxygen atoms and CF3 and CF2 were also observed.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Junggil Kim, Sang Kyu Kim
Summary: The photofragmentation dynamics of the cis and trans isomers of 1,2-dibromoethylene were studied using multiphoton excitation, revealing isomer-specific reactivity. The Br-2(+) product ion from the cis isomer preferentially originates from a specific photon energy for unimolecular reactions, while anisotropic kinetic energy components of Br+ and Br-2(+) from the trans isomer appear at higher photon energies. The transition dipole moment of the strongest oscillator strength indicates the orientation of the transition for the trans and cis isomers, leading to fast anisotropic components in the product distributions.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Chemistry, Physical
Frederik Bader, Sebastian Riedel, Helmut Beckers, Carsten Mueller, Jean Christophe Tremblay, Beate Paulus
Summary: This paper explores the interaction between rare gas matrices and trifluoride guest anions through theoretical modeling, shedding light on the origin of observed matrix effects. The study reveals the structural variability in hosting trifluoride in neon and argon matrices, highlighting the importance of theoretical modeling to complement experimental observations.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Physical
Ilya S. Sosulin, Vladimir I. Feldman
Summary: The vibrational spectrum of the CF2+ radical cation was characterized for the first time using FTIR spectroscopy. The radical cation was produced through X-ray radiolysis of difluoromethane in solid argon. Ab initio calculations at the CCSD (T)/L3a_3 level of theory were used to assign the absorption peaks at 1567.6 cm-1, 1379.4 cm-1, and 613.8 cm-1 to the antisymmetric and symmetric stretching, and bending modes of CF2+.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Chemistry, Physical
Junjie Jiang, Bifeng Zhu, Xin Jiang, Bo Lu, Xiaoqing Zeng
Summary: The study of the photochemistry of phosphenic chloride in low-temperature matrices reveals that it can isomerize to chloro metaphosphite and react with CO to form molecular complexes in solid CO ice. The specific photochemical reaction mechanism and product structures are supported by experimental and theoretical calculations.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
G. Tamas Gal, Nora May, Laszlo Trif, Judith Mihaly, Petra Bombicz
Summary: This study reported the crystal structure of clopamide drug and its copper (II) complexes. By growing single crystals and analyzing molecular arrangements, the authors revealed the structural landscape of different polymorphs and solvatomorphs. The systematic comparison of crystal arrangements contributes to a better understanding of structure-directing effects and provides strategies to control molecular self-assembly.
Article
Chemistry, Physical
Swetha Erukala, Deepak Verma, Andrey Vilesov
Summary: Observation of the free rotation of molecules in helium droplets at a temperature of 0.4 K allowed for the study of the interaction of quantum rotors with a superfluid environment. The results suggest that the behavior of the helium atoms within the first solvation shell of ions is dynamic, rather than forming a rigid snowball structure.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Chemistry, Physical
Ake Andersson, Mathias Poline, Kas J. Houthuijs, Rianne E. van Outersterp, Giel Berden, Jos Oomens, Vitali Zhaunerchyk
Summary: Gas-phase structures of homo- and heterochiral asparagine proton-bound dimers were studied using IRMPD spectroscopy and quantum-chemical calculations. Both dimers were found to be charge-solvated based on their IRMPD spectra. Despite theoretical differences, the two spectra exhibited a high degree of similarity.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Hanan Sa'adeh, Awad E. A. Mohamed, Robert Richter, Marcello Coreno, Feng Wang, Kevin C. Prince
Summary: The electronic structure of ammonia-borane has been investigated using various spectroscopic techniques, and the results are consistent with previous calculations and experiments.
Article
Spectroscopy
M. Pagacz-Kostrzewa, K. Mucha, W. Gul, M. Wierzejewska
Summary: The UV-induced photochemistry and molecular structure changes of 3-aminopyrazine-2-carboxylic acid were studied, with various isomers identified and reactions observed, including cleavage of the pyrazine ring and formation of derivatives.
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY
(2021)
