Article
Chemistry, Physical
Igor Novak
Summary: The electronic structures and valence ionization energies of three zwitterionic liquids were studied, and their relation to polarizability affecting AC conductivity was investigated. The zwitterionic liquids were found to be useful as electrolyte materials in lithium ion batteries or electric capacitors due to their AC conductivity properties.
JOURNAL OF MOLECULAR LIQUIDS
(2021)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structures and valence ionizations of three mesoionic compounds were studied using high-level ab initio methods, and the influence on chemical reactivity and aromaticity was discussed.
JOURNAL OF MOLECULAR LIQUIDS
(2022)
Article
Chemistry, Physical
Igor Novak
Summary: In this study, the electronic structures of porphyrin's structural isomers and corrole tautomers were investigated using the Green's function method (OVGF), a high-level ab initio method. The vertical, valence ionization energies were calculated and gas phase photoelectron spectra were simulated based on these ionization energies. The Franck-Condon analysis of vibronic effects was performed, and the changes between molecular geometries in neutral and ionic ground state were discussed. The relative energies for isomers were calculated using the composite G4MP2 method. The results provide insights into the effects of deviation from planar geometry and changes in ring-ring linkages on the electronic structure. The study also discusses the relationship between the lowest band ionization energy and aromaticity of porphyrins and corroles.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structures of sumanene and several heterasumanenes were calculated using a high-level ab initio method, and the influence of geometrical deviation and substituents on the electronic structure was discussed. This study provides theoretical insights for the preparation of new functional materials.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2022)
Article
Chemistry, Physical
Stephan Thuermer, Takatoshi Shinno, Toshinori Suzuki
Summary: High-resolution photoelectron spectra of liquid methanol and ethanol were measured using a liquid microjet and He II alpha radiation. The spectra of both liquids showed a slight shift in band positions compared to gaseous samples. Differences in the lowest ionization bands were found to originate from nuclear dynamics.
JOURNAL OF PHYSICAL CHEMISTRY A
(2021)
Article
Chemistry, Multidisciplinary
Oksana Travnikova, Tomislav Pitesa, Aurora Ponzi, Marin Sapunar, Richard James Squibb, Robert Richter, Paola Finetti, Michele Di Fraia, Alberto De Fanis, Nicola Mahne, Michele Manfredda, Vitali Zhaunerchyk, Tatiana Marchenko, Renaud Guillemin, Loic Journel, Kevin Charles Prince, Carlo Callegari, Marc Simon, Raimund Feifel, Piero Decleva, Nada Doslic, Maria Novella Piancastelli
Summary: This article investigates the photochemically induced ring-opening isomerization reaction of 1,3-cyclohexadiene to 1,3,5-hexatriene, revealing a more complex evolution of the excitation-deexcitation process than previously described.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Igor Novak
Summary: The electronic structures and valence ionizations of seven nitrosobenzene derivatives were investigated using advanced ab initio methods. The valence electronic structure was found to depend on the number and position of nitroso substituents. The electronic structures of azodioxide geometric isomers and their monomers were also discussed in relation to photodissociation and dimerization reactions.
JOURNAL OF PHOTOCHEMISTRY AND PHOTOBIOLOGY A-CHEMISTRY
(2023)
Article
Chemistry, Physical
Jianye Huang, Bocheng Ding, Yunfei Feng, Ruichang Wu, Lifang Tian, Xiao-Jing Liu
Summary: Vibronic coupling, a critical mechanism in chemical reactions, is challenging to quantitatively evaluate and experimentally prove. In this study, we separated resonant Auger decay channels leading to the lowest dissociation limit in N-2 molecules by exciting a vibrational level of the intermediate N 1s -> pi*(g) core-excited state. By analyzing three kinetic energy release spectra at different vibrational quantum numbers, we provide the first experimental proof of vibronic coupling between two resonant Auger final states, 1(2) Pi(g) and 2 (2) Pi(g).
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Biochemistry & Molecular Biology
Vladislav Kochetov, Md Sabbir Ahsan, Dennis Hein, Iain Wilkinson, Sergey I. Bokarev
Summary: In this study, we addressed the controversy regarding the structural reorganization of the I-3(-) molecule in a solvent. We used a combination of experimental and theoretical approaches to obtain reliable evidence and focused on the importance of the 3d photoelectron spectrum in understanding the structure of I-3(-).
Article
Chemistry, Physical
Lian-Qing Zhao, Jin-Chang Guo, Hua-Jin Zhai
Summary: A class of ternary 14-electron clusters, XB2Be2 (X = Si, Ge, Sn, Pb), have been computationally predicted to have stable planar tetracoordinate silicon and its heavier congeners. These clusters maintain stability through a unique aromaticity rather than the traditional 14-electron count rule.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Miriam Kappe, Arne Schiller, Serge A. Krasnokutski, Milan Oncak, Paul Scheier, Ethan M. Cunningham
Summary: The study presents the electronic spectra of helium-tagged cationic adamantane clusters and their dehydrogenated analogues. Experimental absorption spectra are compared with simulated spectra obtained through quantum chemical calculations. The results provide insights into the optical properties of these molecules.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Multidisciplinary
Do Hyung Kang, Jinwoo Kim, Han Jun Eun, Sang Kyu Kim
Summary: This study thoroughly investigates the anion chemical dynamics of autodetachment and fragmentation mediated by the dipole-bound state (DBS) using state-specific methodologies. The results reveal the isomer-specific nature of the potential energy surfaces in the vicinity of the DBS-VBS curve crossings, which leads to significant differences in chemical reactivity among different iodophenoxide anions. Moreover, the study confirms the role of metastable DBS as the doorway into anion chemistry, especially regarding dissociative electron attachment (DEA). The kinetics of the fragmentation channel are controlled by the DBS resonances' position relative to the electron-affinity (EA) threshold, while the autodetachment process is influenced by the characteristics of individual vibrational modes, providing a new approach to reaction control in anion chemistry.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Physical
Jemma A. Gibbard, Jonathan Reppel, Jan. R. R. Verlet
Summary: Photoelectron imaging, electron action spectroscopy, and electronic structure calculations were used to investigate the structure and dynamics of MnO4-. It was found that MnO4- undergoes photodetachment and photodissociation to form MnO2- upon excitation to the 1(1)T(2) absorption band. MnO2- is produced in an excited triplet state, suggesting that dissociation occurs via spin conservation on singlet potential energy surfaces.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Artur Born, Torsten Leitner, Ieva Bidermane, Ruslan Ovsyannikov, Svante Svensson, Nils Martensson, Alexander Foehlisch
Summary: The study investigates electron correlation and itinerance effects in Ni using Ni LVV Auger spectra and corresponding 2p(1/2), 2p(3/2), and 6 eV satellite photoelectrons. It finds phenomena related to double hole states.
Article
Environmental Sciences
Andrew Turner, Montserrat Filella
Summary: The demand for decorative plastic plants has been increasing due to their convenience. However, little information is available about the origin and nature of the polymers and additives used in these plants. A study analyzed parts from 175 plastic plants bought from European shops and found potentially hazardous elements and contaminants, suggesting that many of these plants are made from contaminated recyclates. This contamination may pose difficulties for recycling and disposal of plastic plants.
SCIENCE OF THE TOTAL ENVIRONMENT
(2023)
