Comparison of RC(=O)=OOH, RC(=O)O-OH and R(C=O)OO-H bond dissociation energies with RC-OOH, RCO-OH and RCOO-H, R as phenyl, vinyl and alkyl groups
Document Type
Article
Publication Date
7-1-2015
Abstract
Abstract Bond dissociation energies (BDE) on a series of peracids RC(=O)OOH, hydroperoxides ROOH and the corresponding peroxy radicals RC(=O)OO• and RCOO• are calculated. BDE's are compared to provide information on influence of the carbonyl group (-C=(O)) on the bond dissociation energies in these systems. DFT, G3MP2B3 and G3 calculation methods with isodesmic reaction methods are used for the enthalpies. The RC(=O)=OOH, RC(=O)OOH and RC(O)O-OH bond energies are considerably stronger in systems containing the carbonyl group. The stronger BDE's to the carbonyl peroxy oxygen may provide increased stability for benzoyl and alkyl-carbonyl compared to alkyl peroxy nitrates.
Identifier
84929340031 (Scopus)
Publication Title
Chemical Physics Letters
External Full Text Location
https://doi.org/10.1016/j.cplett.2015.03.040
ISSN
00092614
First Page
102
Last Page
112
Volume
629
Recommended Citation
Sebbar, Nadia; Bozzelli, Joseph W.; and Bockhorn, Henning, "Comparison of RC(=O)=OOH, RC(=O)O-OH and R(C=O)OO-H bond dissociation energies with RC-OOH, RCO-OH and RCOO-H, R as phenyl, vinyl and alkyl groups" (2015). Faculty Publications. 6922.
https://digitalcommons.njit.edu/fac_pubs/6922
