Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach
Identifikátory výsledku
Kód výsledku v 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>
Nalezeny alternativní kódy
RIV/00216224:14310/16:00088607
Výsledek na webu
<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>
Alternativní jazyky
Jazyk výsledku
angličtina
Název v původním jazyce
Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach
Popis výsledku v původním jazyce
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.
Název v anglickém jazyce
Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach
Popis výsledku anglicky
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.
Klasifikace
Druh
J<sub>x</sub> - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
CEP obor
CF - Fyzikální chemie a teoretická chemie
OECD FORD obor
—
Návaznosti výsledku
Projekt
<a href="/cs/project/GA15-12386S" target="_blank" >GA15-12386S: Dynamika a (foto)chemie polutantů na rozhraních led/vzduch a voda/vzduch z experimentu i teorie</a><br>
Návaznosti
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Ostatní
Rok uplatnění
2016
Kód důvěrnosti údajů
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Údaje specifické pro druh výsledku
Název periodika
Langmuir
ISSN
0743-7463
e-ISSN
—
Svazek periodika
32
Číslo periodika v rámci svazku
23
Stát vydavatele periodika
US - Spojené státy americké
Počet stran výsledku
10
Strana od-do
5755-5764
Kód UT WoS článku
000378016600007
EID výsledku v databázi Scopus
2-s2.0-84975056700