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Theoretical Assessment of Naphazoline Redoxchemistry and Photochemistry
The Journal of Physical Chemistry B, 2007The imidazoline derivative naphazoline (2-(1-naphtylmethyl)-2-imidazoline) is an alpha2-adrenergic agonist used as non-prescription eye and nasal preparations. Besides its functionality in generating vascoconstriction and decongestion in the patient, the toxicity, ROS generating capability, and recently also possible antioxidant capacity of the ...
Klefah A K, Musa, Leif A, Eriksson
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Theoretical Assessment of Norfloxacin Redox and Photochemistry
The Journal of Physical Chemistry A, 2009Norfloxacin, 1-ethyl-6-fluoro-1,4-dihydo-4-oxo-7-(1-piperazinyl)-3-quinolinecarboxylic acid, NOR, is an antibiotic drug from the fluoroquinoline family. The different protonation states of this drug formed throughout the pH range is studied by means of density functional theory (DFT) and the spectra of the NOR species computed using time-dependent DFT.
Klefah A K, Musa, Leif A, Eriksson
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A theoretical study of bond selective photochemistry in CH2BrI
The Journal of Chemical Physics, 2005Bromoiodomethane photodissociation in the low-lying excited states has been characterized using unrestricted Hartree-Fock, configuration-interaction-singles, and complete active space self-consistent field calculations with the SDB-aug-cc-pVTZ, aug-cc-pVTZ, and 3-21g** basis sets. According to the results of the vertical excited energies and oscillator
Kun, Liu +5 more
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Theoretical study on photochemistry of Irgacure 907
Journal of Photochemistry and Photobiology A: Chemistry, 2017Abstract Irgacure 907 (2-Methyl-4′-(methylthio)-2-morpholinopropiophenone) is a highly efficient photoinitiator which undergoes standard Norrish Type I photocleavage. It is widely used to initiate the photopolymerization of chemically unsaturated prepolymers. In this work, the photocleavage reaction mechanisms, as well as excited state properties and
Ermias Girma Leggesse +4 more
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Theoretical Aspects of the Photochemistry of Organometallics
1986Three photochemical reactions of organometallic molecules $${\rm{Fe(CO}}{{\rm{)}}_{\rm{5}}}\mathop \to \limits^{{\rm{h}}\nu } {\rm{Fe(CO}}{{\rm{)}}_{\rm{4}}} + {\rm{CO}}$$ $${\rm{HCo(CO}}{{\rm{)}}_4}\mathop \to \limits^{{\rm{h}}\nu } {\rm{Co(CO}}{{\rm{)}}_{\rm{4}}} + {\rm{H}}$$ $${\rm{Mo(CO}}{{\rm{)}}_5}{\rm{L + L'}}\mathop \to ...
C. Daniel, A. Veillard
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Crystal structure and photochemistry of 5-azacytosine: experimental and theoretical study
Журнал структурной химии, 2022The crystal structure of 5-azacytosine was proposed by the X-ray diffraction pattern of the compound and the performed Rietveld analysis. The crystal structure solutions were achieved with the simulated annealing procedure. The model molecule for the procedure was taken from the BLYP/aug-cc-pVDZ optimization of the N1(H) oxo-amino tautomer of the ...
V. B. Delchev, I. G. Shterev
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Theoretical Aspects Regarding Polymer Photochemistry
2016The chapter encompasses literature studies related to the basic photochemical decomposition processes occurring in polymers. Ultraviolet (UV) radiations from light, oxygen from air, temperature and humidity are the main factors producing chemical and/or physical irreversible damages in polymers. UVA radiations (λ = 315–400 nm) possess sufficiently high
Liliana Rosu +2 more
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Description of excited states in photochemistry with theoretical methods
Physical Sciences Reviews, 2018Abstract The theoretical treatment of molecules in electronically excited states is much more complicated than in the ground state (GS) and remains a challenge. In contrast to the GS, electronically excited states can hardly be treated by a single determinant or configuration state function, not even near equilibrium geometry. This calls
Merz, T. +5 more
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Atmospheric Photochemistry of Naphthalene: a Practical and Theoretical Approach
Polycyclic Aromatic Compounds, 1996Abstract The reaction of naphthalene with the OH radical was studied in a 10 m3 smog chamber. Reaction products identified include 1,2-benzenedicarboxaldehyde, phthalic anhydride, phthalic acid, 1(3H)-isobenzofuranone, 1,4-naphthalenedione, 4-methyl-2H-1-benzopyran-2-one, 1-naphthol, 2-naphthol, 1-nitronaphthalene, 2-formylcinnamic acid, 2 ...
Douglas A. Lane +7 more
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Comparison of some methods of theoretical photochemistry and spectroscopy
Russian Chemical Bulletin, 2017We compared two approaches to the mathematical modeling of state population dynamics in a model reaction complex, which is intended for the description of an intramolecular photochemical reaction in a four-level molecule or a secondary photochemical reaction caused by an irreversible transfer of photoexcitation energy from a three-level reagent ...
V. A. Morozov +2 more
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