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Full-Text Articles in Physical Sciences and Mathematics
Density Functional Calculation Of The Structure And Electronic Properties Of CuNON (N = 1−4) Clusters, Gyun-Tack Bae, Randall W. Hall
Density Functional Calculation Of The Structure And Electronic Properties Of CuNON (N = 1−4) Clusters, Gyun-Tack Bae, Randall W. Hall
Randall W. Hall
The formation, stability, and reactivity of chlorinated phenoxyl radicials was studied using ab initio methods. All 19 congeners from mono- to penta-chlorinated species were considered. The radical species are formed in combustion reactions via unimolecular scission of the phenoxyl-hydrogen bond or hydrogen atom abstraction by hydrogen atom or hydroxyl radical. The resulting radicals are stable with respect to unimolecular decomposition and reaction with molecular oxygen is relatively slow. Activation energies are similar to those of the phenoxyl radical for both the decomposition pathway and the reaction with molecular oxygen at the more reactive para-position. Calculations were performed with the model …
Ab Initio Study Of The Formation And Degradation Reactions Of Chlorinated Phenols, Cheri A. Mcferrin, Randall W. Hall, Barry Dellinger
Ab Initio Study Of The Formation And Degradation Reactions Of Chlorinated Phenols, Cheri A. Mcferrin, Randall W. Hall, Barry Dellinger
Randall W. Hall
The formation, stability, and reactivity of chlorinated phenoxyl radicials was studied usingab initio methods. All 19 congeners from mono- to penta-chlorinated species were considered. The radical species are formed in combustion reactions via unimolecular scission of the phenoxyl-hydrogen bond or hydrogen atom abstraction by hydrogen atom or hydroxyl radical. The resulting radicals are stable with respect to unimolecular decomposition and reaction with molecular oxygen is relatively slow. Activation energies are similar to those of the phenoxyl radical for both the decomposition pathway and the reaction with molecular oxygen at the more reactive para-position. Calculations were performed with the …