Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61388963%3A_____%2F16%3A00462210" target="_blank" >RIV/61388963:_____/16:00462210 - isvavai.cz</a>
Alternative codes found
RIV/00216224:14310/16:00088607
Result on the web
<a href="http://dx.doi.org/10.1021/acs.langmuir.6b01187" target="_blank" >http://dx.doi.org/10.1021/acs.langmuir.6b01187</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1021/acs.langmuir.6b01187" target="_blank" >10.1021/acs.langmuir.6b01187</a>
Alternative languages
Result language
angličtina
Original language name
Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach
Original language description
A combined experimental and computational approach was used to investigate the spectroscopic properties of anisole in aqueous solutions and at the ice air interface in the temperature range of 77-298 K. The absorption, diffuse reflectance, and emission spectra of ice samples containing anisole prepared by different techniques, such as slow freezing (frozen aqueous solutions), shock freezing (ice grains), or anisole vapor deposition on ice grains, were measured to evaluate changes in the contaminated ice matrix that occur at different temperatures. It was found that the position of the lowest absorption band of anisole and its tail shift bathochromically by similar to 4 nm in frozen samples compared to liquid aqueous solutions. On the other hand, the emission spectra of aqueous anisole solutions were found to fundamentally change upon freezing. While one emission band (similar to 290 rim) was observed under all circumstances, the second band at similar to 350 nm, assigned to an anisole excimer, appeared only at certain temperatures (150-250 K). Its disappearance at lower temperatures is attributed to the formation of crystalline anisole on the ice surface. DFT and ADC(2) calculations were used to interpret the absorption and emission spectra of anisole monomer and dimer associates. Various stable arrangements of the anisole associates were found at the disordered water air interface in the ground and excited states, but only those with a substantial overlap of the aromatic rings are manifested by the emission band at similar to 350 nm.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
CF - Physical chemistry and theoretical chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/GA15-12386S" target="_blank" >GA15-12386S: Dynamics and (Photo)Chemistry of Pollutants at the Ice/Air and Water/Air Interfaces by Experiment and Theory</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2016
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Langmuir
ISSN
0743-7463
e-ISSN
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Volume of the periodical
32
Issue of the periodical within the volume
23
Country of publishing house
US - UNITED STATES
Number of pages
10
Pages from-to
5755-5764
UT code for WoS article
000378016600007
EID of the result in the Scopus database
2-s2.0-84975056700