A Density Functional Theory and Laser Flash Photolysis Investigation of Carbofuran Photodegradation in Aqueous Medium

Authors

A. Atifi, Marquette University
M. Talipov
H. Mountacer
Michael D. Ryan, Marquette UniversityFollow
M. Sarakha, Université Blaise Pascal

Document Type

Article

Language

eng

Publication Date

5-1-2012

Publisher

Elsevier

Source Publication

Journal of Photochemistry and Photobiology A: Chemistry

Source ISSN

1010-6030

Original Item ID

DOI: 10.1016/j.jphotochem.2012.02.018

Abstract

Density functional theory (DFT) approach was used to study the photodegradation of Carbofuran in aqueous medium. This computational method enables us to assign the electronic transitions and interpret the dissociative behavior upon irradiation based on a thermodynamical analysis of the bond dissociation energies (BDE) of Carbofuran. According to these calculations, phenoxy C---O bond appears weaker than the C---N bonds. Hence, it was predicted that the photodegradation of Carbofuran should occur with an initial homolytic dissociation of the C---O bond of the carbamate moiety. Laser Flash Photolysis (LFP) results clearly indicate the formation of the phenoxyl radical, which support the outcome of this theoretical approach.

Comments

Accepted version. Journal of Photochemistry and Photobiology A: Chemistry, Vol. 235 (May 2012): 1-6. DOI. © 2012 Elsevier. Used with permission.

Recommended Citation

Atifi, A.; Talipov, M.; Mountacer, H.; Ryan, Michael D.; and Sarakha, M., "A Density Functional Theory and Laser Flash Photolysis Investigation of Carbofuran Photodegradation in Aqueous Medium" (2012). Chemistry Faculty Research and Publications. 432.
https://epublications.marquette.edu/chem_fac/432