Spectroscopic Properties of Anisole at the Air-Ice Interface: A
Combined Experimental-Computational Approach

J 2016

Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach

MALONGWE, Joseph K'ekuboni, Dana NACHTIGALLOVÁ, Pablo CORROCHANO DÍAZ a Petr KLÁN

Základní údaje

Originální název

Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach

Autoři

MALONGWE, Joseph K'ekuboni (180 Konžská demokratická republika, domácí), Dana NACHTIGALLOVÁ (203 Česká republika), Pablo CORROCHANO DÍAZ (724 Španělsko, domácí) a Petr KLÁN (203 Česká republika, garant, domácí)

Vydání

Langmuir, WASHINGTON, AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2016, 0743-7463

Další údaje

Jazyk

angličtina

Typ výsledku

Článek v odborném periodiku

Obor

10401 Organic chemistry

Stát vydavatele

Spojené státy

Utajení

není předmětem státního či obchodního tajemství

Odkazy

URL

Impakt faktor

Impact factor: 3.833

Kód RIV

RIV/00216224:14310/16:00088607

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1021/acs.langmuir.6b01187

UT WoS

000378016600007

Klíčová slova anglicky

POLYCYCLIC AROMATIC-HYDROCARBONS; ABSORPTION-SPECTRA; ARTIFICIAL SNOW; EXCITED-STATES; ORGANIC-MOLECULES; AQUEOUS-SOLUTIONS; BINDING-ENERGIES; WATER COMPLEX; SURFACE; NAPHTHALENE

Štítky

AKR, rivok

Příznaky

Mezinárodní význam, Recenzováno

Změněno: 13. 4. 2017 22:47, Ing. Andrea Mikešková

Anotace

V originále

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.

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

Citovat

MALONGWE, Joseph K'ekuboni, Dana NACHTIGALLOVÁ, Pablo CORROCHANO DÍAZ a Petr KLÁN. Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach. Langmuir. WASHINGTON: AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2016, roč. 32, č. 23, s. 5755-5764. ISSN 0743-7463. Dostupné z: https://dx.doi.org/10.1021/acs.langmuir.6b01187.

@article{1369833,
   author = {Malongwe, Joseph K'ekuboni and Nachtigallová, Dana and Corrochano Díaz, Pablo and Klán, Petr},
   article_location = {WASHINGTON},
   article_number = {23},
   doi = {http://dx.doi.org/10.1021/acs.langmuir.6b01187},
   keywords = {POLYCYCLIC AROMATIC-HYDROCARBONS; ABSORPTION-SPECTRA; ARTIFICIAL SNOW; EXCITED-STATES; ORGANIC-MOLECULES; AQUEOUS-SOLUTIONS; BINDING-ENERGIES; WATER COMPLEX; SURFACE; NAPHTHALENE},
   language = {eng},
   issn = {0743-7463},
   journal = {Langmuir},
   title = {Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach},
   url = {http://pubs.acs.org/doi/abs/10.1021/acs.langmuir.6b01187},
   volume = {32},
   year = {2016}
}

TY  - JOUR
ID  - 1369833
AU  - Malongwe, Joseph K'ekuboni - Nachtigallová, Dana - Corrochano Díaz, Pablo - Klán, Petr
PY  - 2016
TI  - Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach
JF  - Langmuir
VL  - 32
IS  - 23
SP  - 5755-5764
EP  - 5755-5764
PB  - AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
SN  - 07437463
KW  - POLYCYCLIC AROMATIC-HYDROCARBONS
KW  - ABSORPTION-SPECTRA
KW  - ARTIFICIAL SNOW
KW  - EXCITED-STATES
KW  - ORGANIC-MOLECULES
KW  - AQUEOUS-SOLUTIONS
KW  - BINDING-ENERGIES
KW  - WATER COMPLEX
KW  - SURFACE
KW  - NAPHTHALENE
UR  - http://pubs.acs.org/doi/abs/10.1021/acs.langmuir.6b01187
L2  - http://pubs.acs.org/doi/abs/10.1021/acs.langmuir.6b01187
N2  - 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.
ER  -

MALONGWE, Joseph K'ekuboni, Dana NACHTIGALLOVÁ, Pablo CORROCHANO DÍAZ a Petr KLÁN. Spectroscopic Properties of Anisole at the Air-Ice Interface: A Combined Experimental-Computational Approach. \textit{Langmuir}. WASHINGTON: AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA, 2016, roč.~32, č.~23, s.~5755-5764. ISSN~0743-7463. Dostupné z: https://dx.doi.org/10.1021/acs.langmuir.6b01187.

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