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Comparison of Experimental and Computationally Predicted Sulfoxide Bond Dissociation Enthalpies

โœ Scribed by Korang, James; Grither, Whitney R.; McCulla, Ryan D.


Book ID
111866372
Publisher
American Chemical Society
Year
2011
Tongue
English
Weight
881 KB
Volume
115
Category
Article
ISSN
1089-5639

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The bond dissociation enthalpies (BDEs) in chlorinated benzenes and phenols and the standard gas-phase enthalpies of formation of chlorinated phenyl and phenoxy radicals are predicted by using Gaussian-4 (G4) and Gaussian-3X (G3X) model chemistries. The predicted G4 BDEs are systematically smaller t