TY - JOUR

T1 - Role of resonance electron attachment in phytoremediation of halogenated herbicides

AU - Pshenichnyuk, Stanislav A.

AU - Modelli, Alberto

AU - Lazneva, Eleonora F.

AU - Komolov, Alexei S.

N1 - Funding Information: The authors acknowledge Saint-Petersburg State University (research grant 11.38.219.2014), the Russian Foundation for Basic Research (grants #15-29-05786, #15-02-02809 and #14-03-00087) and the Italian Ministero dell’Istruzione, dell’Uni-versità e della Ricerca for financial support. Publisher Copyright: © 2016 American Chemical Society. Copyright: Copyright 2021 Elsevier B.V., All rights reserved.

PY - 2016/12

Y1 - 2016/12

N2 - This study is aimed to point out the important role played by resonance electron attachment in reductive dehalogenation, in particular in phytoremediation of organic pollutants under conditions of excess negative charge. To model enzymatic reactions occurring in reductive conditions, low-energy electron capture by the halogenated herbicides atrazine and bromoxynil was studied in vacuo using electron transmission spectroscopy. A variety of decay channels of the temporary molecular negative ions was discovered by means of dissociative electron attachment spectroscopy. The experimental results were interpreted with the support of quantum-chemical calculations. Dehalogenation of atrazine and bromoxynil was found to be the dominant decay of the molecular negative ions formed at thermal energies of the incident electrons. It is concluded that formation of negative ions by electron donation in enzymatic active centers followed by their dissociation along the σ bond can be considered as the main mechanism of reductive dehalogenation.

AB - This study is aimed to point out the important role played by resonance electron attachment in reductive dehalogenation, in particular in phytoremediation of organic pollutants under conditions of excess negative charge. To model enzymatic reactions occurring in reductive conditions, low-energy electron capture by the halogenated herbicides atrazine and bromoxynil was studied in vacuo using electron transmission spectroscopy. A variety of decay channels of the temporary molecular negative ions was discovered by means of dissociative electron attachment spectroscopy. The experimental results were interpreted with the support of quantum-chemical calculations. Dehalogenation of atrazine and bromoxynil was found to be the dominant decay of the molecular negative ions formed at thermal energies of the incident electrons. It is concluded that formation of negative ions by electron donation in enzymatic active centers followed by their dissociation along the σ bond can be considered as the main mechanism of reductive dehalogenation.

UR - http://www.scopus.com/inward/record.url?scp=85026795946&partnerID=8YFLogxK

U2 - 10.1021/acs.jpcb.6b10149

DO - 10.1021/acs.jpcb.6b10149

M3 - Article

C2 - 27809526

VL - 120

SP - 12098

EP - 12104

JO - Journal of Physical Chemistry B

JF - Journal of Physical Chemistry B

SN - 1520-6106

IS - 47

ER -