Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies
2003
Abstract
The use and the no. of sulfonylurea herbicides have increased since the early 1980s. A good understanding of their degrdn. is of ecol. importance, since environmental pollutants can be issued from them. It is claimed that microbial degrdn. and chem. hydrolysis present the main degrdn. pathways but photodegrdn. cannot be neglected. Time-dependent d. functional theory has been used to help in the elucidation of the photochem. behavior of sulfonylureas. [on SciFinder (R)]
Details
Title
Photodegradation of Sulfonylurea Molecules: Analytical and Theoretical DFT Studies
Author(s)
Corminboeuf, Clemence ; Carnal, Fabrice ; Weber, Jacques ; Chovelon, Jean-Marc ; Chermette, Henry
Published in
Journal of Physical Chemistry A
Volume
107
Issue
47
Pages
10032-10038
Date
2003
ISSN
1089-5639
Keywords
Electronic excitation; Environmental pollution; Frontier molecular orbital; HOMO; Herbicides; LUMO; Photolysis (DFT study of photochem. behavior of sulfonylureas); Bond cleavage (carbon-sulfur; DFT study of photochem. behavior of sulfonylureas); Bond cleavage (nitrogen-sulfur; DFT study of photochem. behavior of sulfonylureas); Density functional theory (time-dependent; DFT study of photochem. behavior of sulfonylureas); DFT photochem sulfonylurea environmental pollution
Note
CAN 140:27561
22-8
Physical Organic Chemistry
Department of Physical Chemistry,University of Geneva,Geneva,Switz.
Journal
written in English.
64902-72-3 (Chlorsulfuron); 94593-91-6 (Cinosulfuron) Role: CPS (Chemical process), PEP (Physical, engineering or chemical process), PRP (Properties), RCT (Reactant), PROC (Process), RACT (Reactant or reagent) (DFT study of photochem. behavior of sulfonylureas)
22-8
Physical Organic Chemistry
Department of Physical Chemistry,University of Geneva,Geneva,Switz.
Journal
written in English.
64902-72-3 (Chlorsulfuron); 94593-91-6 (Cinosulfuron) Role: CPS (Chemical process), PEP (Physical, engineering or chemical process), PRP (Properties), RCT (Reactant), PROC (Process), RACT (Reactant or reagent) (DFT study of photochem. behavior of sulfonylureas)
Laboratories
LCMD
Record Appears in
Scientific production and competences > SB - School of Basic Sciences > ISIC - Institute of Chemical Sciences and Engineering > LCMD - Laboratory of Computational Molecular Design
Peer-reviewed publications
Work outside EPFL
Journal Articles
Published
Peer-reviewed publications
Work outside EPFL
Journal Articles
Published
Record creation date
2007-10-22