The mechanism of methoxy radical oxidation by O2 in the gas phase. Computational evidence for direct H atom transfer assisted by an intermolecular noncovalent O···O bonding interaction

Journal of the American Chemical Society

Volumn 121, Issue 6, 1999, Pages 1337-1347

  Bofill, Josep M ^a   Olivella, Santiago ^a,b   Solé, Albert ^a   Anglada, Josep M ^b  

^a UNIVERSITY OF BARCELONA   (Spain)

^b CSIC   (Spain)

Author keywords

[No Author keywords available]

Indexed keywords

HYDROGEN; OXYGEN;

ARTICLE; CALCULATION; ENERGY; GAS; GEOMETRY; OXIDATION; VIBRATION;

EID: 0033577049     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja981926y     Document Type: Article

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80. In ref 16 it is stated that the IRC profile was calculated at the B3LYP/6-31G(d,p) level. Although the energy calculated at this level of theory for TSB was not reported, a value close to -263.917 hartrees can be estimated from Figure 3 in ref 16. This value is by far much higher than the energy of -265.36587 hartrees we have computed at the B3LYP/6-31G(d,p) level for TSB. An anonymous reviewer has indicated that a number around -263.917 hartrees arises from calculations at the B3LYP/3-21G-(d,p) level and concluded that the figure presenting the IRC profile in ref 16 is most probably labeled wrong.