Spectroscopic Properties of Naphthalene on the Surface of Ice
Grains Revisited: A Combined Experimental Computational
Approach

J 2015

Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach

KRAUSKO, Ján; Joseph K'ekuboni MALONGWE; Gabriela BIČANOVÁ; Petr KLÁN; Dana NACHTIGALLOVÁ et al.

Základní údaje

Originální název

Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach

Autoři

KRAUSKO, Ján; Joseph K'ekuboni MALONGWE; Gabriela BIČANOVÁ; Petr KLÁN; Dana NACHTIGALLOVÁ a Dominik HEGER

Vydání

Journal of Physical Chemistry A, 2015, 1089-5639

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10403 Physical chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 2.883

Označené pro přenos do RIV

Ano

Kód RIV

RIV/00216224:14310/15:00081566

Organizační jednotka

Přírodovědecká fakulta

Klíčová slova anglicky

spectroscopy; DFT calculations; ice; show; naphthalene

Štítky

AKR, rivok

Změněno: 11. 7. 2016 14:34, Ing. Andrea Mikešková

Anotace

V originále

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 So S, 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.

Návaznosti

GA15-12386S, projekt VaV

Název: Dynamika a (foto)chemie polutantů na rozhraních led/vzduch a voda/vzduch z experimentu i teorie

Investor: Grantová agentura ČR, Dynamika a (foto)chemie polutantů na rozhraních led/vzduch a voda/vzduch z experimentu i teorie

LM2011028, projekt VaV

Název: RECETOX ? Národní infrastruktura pro výzkum toxických látek v prostředí

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, RECETOX Národní infrastruktura pro výzkum toxických látek v prostředí

LO1214, projekt VaV

Název: Centrum pro výzkum toxických látek v prostředí (Akronym: RECETOX)

Investor: Ministerstvo školství, mládeže a tělovýchovy ČR, Centrum pro výzkum toxických látek v prostředí

Citovat

KRAUSKO, Ján; Joseph K'ekuboni MALONGWE; Gabriela BIČANOVÁ; Petr KLÁN; Dana NACHTIGALLOVÁ a Dominik HEGER. Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach. Journal of Physical Chemistry A. 2015, roč. 119, č. 32, s. 8565-8578. ISSN 1089-5639. Dostupné z: https://doi.org/10.1021/acs.jpca.5b00941.

@article{1335106,
   author = {Krausko, Ján and Malongwe, Joseph K'ekuboni and Bičanová, Gabriela and Klán, Petr and Nachtigallová, Dana and Heger, Dominik},
   article_number = {32},
   doi = {https://doi.org/10.1021/acs.jpca.5b00941},
   keywords = {spectroscopy; DFT calculations; ice; show; naphthalene},
   language = {eng},
   issn = {1089-5639},
   journal = {Journal of Physical Chemistry A},
   title = {Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach},
   url = {http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b00941},
   volume = {119},
   year = {2015}
}

TY  - JOUR
ID  - 1335106
AU  - Krausko, Ján - Malongwe, Joseph K'ekuboni - Bičanová, Gabriela - Klán, Petr - Nachtigallová, Dana - Heger, Dominik
PY  - 2015
TI  - Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach
JF  - Journal of Physical Chemistry A
VL  - 119
IS  - 32
SP  - 8565-8578
EP  - 8565-8578
SN  - 10895639
KW  - spectroscopy
KW  - DFT calculations
KW  - ice
KW  - show
KW  - naphthalene
UR  - http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b00941
L2  - http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b00941
N2  - 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 So S, 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.
ER  -

KRAUSKO, Ján; Joseph K'ekuboni MALONGWE; Gabriela BIČANOVÁ; Petr KLÁN; Dana NACHTIGALLOVÁ a Dominik HEGER. Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach. \textit{Journal of Physical Chemistry A}. 2015, roč.~119, č.~32, s.~8565-8578. ISSN~1089-5639. Dostupné z: https://doi.org/10.1021/acs.jpca.5b00941.

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