Photochemistry of 4-Chlorophenol in Liquid and Frozen Aqueous
Media Studied by Chemical, Compound-Specific Isotope, and DFT
Analyses

J 2015

Photochemistry of 4-Chlorophenol in Liquid and Frozen Aqueous Media Studied by Chemical, Compound-Specific Isotope, and DFT Analyses

ZELMER, Anna, Ning ZHANG, Kateřina KOMÍNKOVÁ, Dana NACHTIGALLOVÁ, Hans Hermann RICHNOW et. al.

Základní údaje

Originální název

Photochemistry of 4-Chlorophenol in Liquid and Frozen Aqueous Media Studied by Chemical, Compound-Specific Isotope, and DFT Analyses

Autoři

ZELMER, Anna (276 Německo, domácí), Ning ZHANG (156 Čína), Kateřina KOMÍNKOVÁ (203 Česká republika, domácí), Dana NACHTIGALLOVÁ (203 Česká republika), Hans Hermann RICHNOW (276 Německo) a Petr KLÁN (203 Česká republika, garant, domácí)

Vydání

Langmuir, American Chemical Society, 2015, 0743-7463

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: 3.993

Kód RIV

RIV/00216224:14310/15:00081564

Organizační jednotka

Přírodovědecká fakulta

DOI

http://dx.doi.org/10.1021/acs.langmuir.5b02990

UT WoS

000362629000014

Klíčová slova anglicky

photochemistry; ice; DFT calculations; environmental

Štítky

AKR, rivok

Změněno: 25. 5. 2017 14:08, Ing. Nicole Zrilić

Anotace

V originále

The photochemistry of 4-chlorophenol in liquid and frozen aqueous solutions and on the surface of ice grains yields substantially different photoproducts. Several complementary experimental and theoretical methods, such as trace analyses of the photoproducts, trapping experiments, compound-specific isotope analyses, and quantum chemical calculations, were used to study the reaction mechanism differences. A similar carbon kinetic isotope effect determined for the photolysis of 4-chlorophenol samples in the temperature range of 20 to -40 degrees C and the results of trapping experiments suggest that heterogeneous cleavage of the C-Cl bond in the excited state is probably a common key step that leads to the formation of carbene and hydroxyphenyl cation intermediates. We conclude that the subsequent specific reactions of these species under various conditions are responsible for the formation of different final photoproducts.

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

ZELMER, Anna, Ning ZHANG, Kateřina KOMÍNKOVÁ, Dana NACHTIGALLOVÁ, Hans Hermann RICHNOW a Petr KLÁN. Photochemistry of 4-Chlorophenol in Liquid and Frozen Aqueous Media Studied by Chemical, Compound-Specific Isotope, and DFT Analyses. Langmuir. American Chemical Society, 2015, roč. 31, č. 39, s. 10743-10750. ISSN 0743-7463. Dostupné z: https://dx.doi.org/10.1021/acs.langmuir.5b02990.

@article{1335098,
   author = {Zelmer, Anna and Zhang, Ning and Komínková, Kateřina and Nachtigallová, Dana and Richnow, Hans Hermann and Klán, Petr},
   article_number = {39},
   doi = {http://dx.doi.org/10.1021/acs.langmuir.5b02990},
   keywords = {photochemistry; ice; DFT calculations; environmental},
   language = {eng},
   issn = {0743-7463},
   journal = {Langmuir},
   note = {Opraven obor publikace},
   title = {Photochemistry of 4-Chlorophenol in Liquid and Frozen Aqueous Media Studied by Chemical, Compound-Specific Isotope, and DFT Analyses},
   url = {http://pubs.acs.org/doi/10.1021/acs.langmuir.5b02990},
   volume = {31},
   year = {2015}
}

TY  - JOUR
ID  - 1335098
AU  - Zelmer, Anna - Zhang, Ning - Komínková, Kateřina - Nachtigallová, Dana - Richnow, Hans Hermann - Klán, Petr
PY  - 2015
TI  - Photochemistry of 4-Chlorophenol in Liquid and Frozen Aqueous Media Studied by Chemical, Compound-Specific Isotope, and DFT Analyses
JF  - Langmuir
VL  - 31
IS  - 39
SP  - 10743-10750
EP  - 10743-10750
PB  - American Chemical Society
SN  - 07437463
N1  - Opraven obor publikace
KW  - photochemistry
KW  - ice
KW  - DFT calculations
KW  - environmental
UR  - http://pubs.acs.org/doi/10.1021/acs.langmuir.5b02990
L2  - http://pubs.acs.org/doi/10.1021/acs.langmuir.5b02990
N2  - The photochemistry of 4-chlorophenol in liquid and frozen aqueous solutions and on the surface of ice grains yields substantially different photoproducts. Several complementary experimental and theoretical methods, such as trace analyses of the photoproducts, trapping experiments, compound-specific isotope analyses, and quantum chemical calculations, were used to study the reaction mechanism differences. A similar carbon kinetic isotope effect determined for the photolysis of 4-chlorophenol samples in the temperature range of 20 to -40 degrees C and the results of trapping experiments suggest that heterogeneous cleavage of the C-Cl bond in the excited state is probably a common key step that leads to the formation of carbene and hydroxyphenyl cation intermediates. We conclude that the subsequent specific reactions of these species under various conditions are responsible for the formation of different final photoproducts.
ER  -

ZELMER, Anna, Ning ZHANG, Kateřina KOMÍNKOVÁ, Dana NACHTIGALLOVÁ, Hans Hermann RICHNOW a Petr KLÁN. Photochemistry of 4-Chlorophenol in Liquid and Frozen Aqueous Media Studied by Chemical, Compound-Specific Isotope, and DFT Analyses. \textit{Langmuir}. American Chemical Society, 2015, roč.~31, č.~39, s.~10743-10750. ISSN~0743-7463. Dostupné z: https://dx.doi.org/10.1021/acs.langmuir.5b02990.

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