title: Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental-Computational Approach.
abstract: An experimental-computational method is used to investigate the spectroscopic behavior of naphthalene on the surface of ice grains. UV-vis diffuse reflectance and fluorescence spectroscopies of naphthalene combined with DFT and ADC(2) calculations provide evidence for the occurrence of excited-state associates. The measured and calculated bathochromic shifts of the S0 → S1 electronic transitions related to naphthalene dimers or naphthalene-ice interactions do not exceed 3 nm. The bands observed in the emission spectrum of frozen naphthalene solutions are assigned to excited dimers of different mutual orientations, naphthalene phosphorescence, and fluorescence of anthracene present as a trace impurity and populated by the energy transfer from excited naphthalene. Photochemical reactivity in/on ice and snow is dependent on the absorption properties and speciation of the compounds present in these media. Hence, within this study, we exploit frozen solutions of naphthalene to demonstrate both the absence of considerable bathochromic shift and a strong tendency to aggregate.
authors.forename: Ján
authors.initials: J
authors.lastname: Krausko
authors.forename: Joseph K'Ekuboni
authors.initials: JK
authors.lastname: Malongwe
authors.forename: Gabriela
authors.initials: G
authors.lastname: Bičanová
authors.forename: Petr
authors.initials: P
authors.lastname: Klán
authors.affiliation: §Institute of Organic Chemistry and Biochemistry, Academy of Sciences of the Czech Republic, Flemingovo nam. 2, 166 10 Prague, Czech Republic.
authors.forename: Dana
authors.initials: D
authors.lastname: Nachtigallová
authors.forename: Dominik
authors.initials: D
authors.lastname: Heger
mesh_terms: D000873:Anthracenes / Q000737:chemistry / Q000528:radiation effects; D019281:Dimerization; D005740:Gases / Q000737:chemistry / Q000528:radiation effects; D007053:Ice; D008956:Models, Chemical; D009281:Naphthalenes / Q000737:chemistry* / Q000528:radiation effects; D055668:Photochemical Processes; D013050:Spectrometry, Fluorescence; D014466:Ultraviolet Rays
chemical_list: D000873:Anthracenes; D005740:Gases; D007053:Ice; D009281:Naphthalenes; C031721:naphthalene; C034020:anthracene