Electron attachment to microhydrated 4-nitro- and 4-bromo-thiophenol

Kód výsledku v IS VaVaI

<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68407700%3A21340%2F21%3A00365777" target="_blank" >RIV/68407700:21340/21:00365777 - isvavai.cz</a>

Nalezeny alternativní kódy

RIV/61388955:_____/21:00545409 RIV/60461373:22340/21:43922493

Výsledek na webu

<a href="https://doi.org/10.1039/d1cp02019f" target="_blank" >https://doi.org/10.1039/d1cp02019f</a>

DOI - Digital Object Identifier

<a href="http://dx.doi.org/10.1039/d1cp02019f" target="_blank" >10.1039/d1cp02019f</a>

Jazyk výsledku

angličtina

Název v původním jazyce

Electron attachment to microhydrated 4-nitro- and 4-bromo-thiophenol

Popis výsledku v původním jazyce

We investigate the effect of microhydration on electron attachment to thiophenols with halogen (Br) and nitro (NO2) functional groups in the para position. We focus on the formation of anions upon the attachment of low-energy electrons with energies below 8 eV to heterogeneous clusters of the thiophenols with water. For nitro-thiophenol (NTP), the primary reaction channel observed is the associative electron attachment, irrespective of the microhydration. On the other hand, bromothiophenol (BTP) fragments significantly upon the electron attachment, producing Br- and (BTP-H)(-) anions. Microhydration suppresses fragmentation of both molecules, however in bromothiophenol, the Br- channel remains intense and Br(H2O)(n)(-) hydrated fragment clusters are observed. The results are supported by the reaction energetics obtained from ab initio calculations. Different dissociation dynamics of NTP and BTP can be related to different products of their plasmon induced reactions on Au nanoparticles. Computational modeling of the simplified BTP(H2O) system indicates that the electron attachment products reflect the structure of neutral precursor clusters - the anion dissociation dynamics is controlled by the hydration site.

Název v anglickém jazyce

Electron attachment to microhydrated 4-nitro- and 4-bromo-thiophenol

Popis výsledku anglicky

We investigate the effect of microhydration on electron attachment to thiophenols with halogen (Br) and nitro (NO2) functional groups in the para position. We focus on the formation of anions upon the attachment of low-energy electrons with energies below 8 eV to heterogeneous clusters of the thiophenols with water. For nitro-thiophenol (NTP), the primary reaction channel observed is the associative electron attachment, irrespective of the microhydration. On the other hand, bromothiophenol (BTP) fragments significantly upon the electron attachment, producing Br- and (BTP-H)(-) anions. Microhydration suppresses fragmentation of both molecules, however in bromothiophenol, the Br- channel remains intense and Br(H2O)(n)(-) hydrated fragment clusters are observed. The results are supported by the reaction energetics obtained from ab initio calculations. Different dissociation dynamics of NTP and BTP can be related to different products of their plasmon induced reactions on Au nanoparticles. Computational modeling of the simplified BTP(H2O) system indicates that the electron attachment products reflect the structure of neutral precursor clusters - the anion dissociation dynamics is controlled by the hydration site.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10402 - Inorganic and nuclear chemistry

Projekt

—

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2021

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Physical Chemistry Chemical Physics

ISSN

1463-9076

e-ISSN

1463-9084

Svazek periodika

23

Číslo periodika v rámci svazku

33

Stát vydavatele periodika

GB - Spojené království Velké Británie a Severního Irska

Počet stran výsledku

9

Strana od-do

18173-18181

Kód UT WoS článku

000686553200001

EID výsledku v databázi Scopus

2-s2.0-85114028118