Application of Hückel molecular orbital theory to the photodecomposition of pesticidal N-methylcarbamates

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DOIResolve DOI: http://doi.org/10.1016/0045-6535(78)90005-X
AuthorSearch for:
TypeArticle
Journal titleChemosphere
ISSN0045-6535
Volume7
Issue12
Pages957965; # of pages: 9
AbstractPhotodecomposition of pesticidal N-methylcarbamates is examined using simple Hückel Molecular Orbital (HMO) theory. Bond orders and charge densities are calculated for the ground state molecular configurations of these carbamates, and the values used to predict the observed photodecomposition products of carbamate photolyses in both aerated and degassed solutions at excitation wavelengths (λ) greater than 265 nm and 310 nm. It is observed that the experimental products of photodecomposition characterized are almost always the same as those predicted by HMO calculations. Limitations of application of such calculations in predicting photodecomposition products indicate that charge densities and bond orders alone cannot be used in predicting all the observed photodecomposition products and that the ring symmetry and positions of ring substituents may affect the product formation and must be taken into consideration.
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LanguageEnglish
AffiliationNational Research Council Canada
Peer reviewedYes
NRC number17053
NPARC number21274649
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Record identifier721b67d4-8d8f-45cd-83a0-f0d9974814cb
Record created2015-03-18
Record modified2016-05-09
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