Theoretical characterization of the photochemical reaction CO2+O(3P)→CO+O2 related to experiments in solid krypton
Grigorenko, B. L., Duarte, L., Polyakov, I. V., & Nemukhin, A. V. (2020). Theoretical characterization of the photochemical reaction CO2+O(3P)→CO+O2 related to experiments in solid krypton. Chemical Physics Letters, 746, Article 137303. https://doi.org/10.1016/j.cplett.2020.137303
Julkaistu sarjassaChemical Physics Letters
© 2020 Elsevier B.V.
Formation and decomposition of the complex of carbon dioxide and atomic oxygen are characterized by quantum chemistry methods aiming to rationalize experimental studies in solid krypton. The observed FTIR spectra reflected the temporal evolution of the system after irradiation showing the bands of reactants, intermediates and products. Advanced quantum chemistry calculations show that the T-shape complex CO2…O(3P) can be formed in the matrix. Its excitation by the 193 nm light results in the charge-transfer state CO2+…O-, which evolves to the reaction intermediate CO3. The latter species decomposes to CO + O2 following pathways on the excited state energy surfaces.
MetadataNäytä kaikki kuvailutiedot
Lisätietoja rahoituksestaThis study was supported by the contract AAAA-A16-116061750196-9 (The structure and dynamics of atomic-molecular systems) from Chemistry Department of Lomonosov Moscow State University. The research was carried out using the equipment of the shared research facilities of HPC computing resources at Lomonosov Moscow State University.
Näytetään aineistoja, joilla on samankaltainen nimeke tai asiasanat.
Theoretical and computational studies of magnetic anisotropy and exchange coupling in molecular systems Mansikkamäki, Akseli (University of Jyväskylä, 2018)The ﬁeld of molecular magnetism studies the magnetic properties of molecular systems as opposed to conventional metal-based magnets. The high chemical modiﬁability of the constituting molecules makes such materials highly ...
Theoretical and experimental studies of some main group compounds : from closed shell interactions to singlet diradicals and stable radicals Moilanen, Jani (University of Jyväskylä, 2012)Acquiring knowledge of different interactions within and between molecules is a fascinating undertaking as it not only deepens our understanding of chemical bonding but also offers insight into electronic structures, ...
Gu, Yufei (University of Jyväskylä, 2017)In surface waters, solar radiation can photochemically mineralise the dissolved organic carbon (DOC, a measure of dissolved organic matter, DOM) to dissolved inorganic carbon (DIC). This DIC photoproduction constitutes ...
Puerta Lombardi, Braulio Michele; Gendy, Chris; Gelfand, Benjamin S.; Bernard, Guy M.; Wasylishen, Roderick E.; Tuononen, Heikki M.; Roesler, Roland (Wiley-VCH Verlag, 2021)A nickel complex incorporating an N2O ligand with a rare η2‐N,N’‐coordination mode was isolated and characterized by X‐ray crystallography, as well as by IR and solid‐state NMR augmented by 15N‐labeling experiments. The ...
Krupa, Justy; Kosendiak, Iwona; Wierzejewska, Maria; Ahokas, Jussi; Lundell, Jan (Elsevier, 2021)The photochemistry of matrix-isolated glycolic acid, induced by UV light, was studied by FTIR spectroscopy and B3LYPD3/6-311++G(3df,3pd) calculations. Several decomposition pathways were found to take place upon 212 nm and ...