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.

Basic information

Original name

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

Authors

KRAUSKO, Ján (703 Slovakia, belonging to the institution), Joseph K'ekuboni MALONGWE (180 Democratic Republic of the Congo, belonging to the institution), Gabriela BIČANOVÁ (703 Slovakia, belonging to the institution), Petr KLÁN (203 Czech Republic, belonging to the institution), Dana NACHTIGALLOVÁ (203 Czech Republic) and Dominik HEGER (203 Czech Republic, guarantor, belonging to the institution)

Edition

Journal of Physical Chemistry A, 2015, 1089-5639

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

United States of America

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 2.883

RIV identification code

RIV/00216224:14310/15:00081566

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1021/acs.jpca.5b00941

UT WoS

000359683400002

Keywords in English

spectroscopy; DFT calculations; ice; show; naphthalene

Abstract

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.

Links

GA15-12386S, research and development project

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

Investor: Czech Science Foundation

LM2011028, research and development project

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

Investor: Ministry of Education, Youth and Sports of the CR

LO1214, research and development project

Name: Centrum pro výzkum toxických látek v prostředí (Acronym: RECETOX)

Investor: Ministry of Education, Youth and Sports of the CR

Citovat

KRAUSKO, Ján, Joseph K'ekuboni MALONGWE, Gabriela BIČANOVÁ, Petr KLÁN, Dana NACHTIGALLOVÁ and Dominik HEGER. Spectroscopic Properties of Naphthalene on the Surface of Ice Grains Revisited: A Combined Experimental Computational Approach. Journal of Physical Chemistry A. 2015, vol. 119, No 32, p. 8565-8578. ISSN 1089-5639. Available from: https://dx.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 = {http://dx.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 and 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, vol.~119, No~32, p.~8565-8578. ISSN~1089-5639. Available from: https://dx.doi.org/10.1021/acs.jpca.5b00941.

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