Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
5395354 | Computational and Theoretical Chemistry | 2011 | 10 Pages |
Abstract
Reactants, weak molecular complexes, transition states, and products for the H- and I-abstraction channels in the reactions OHÂ +Â CH3I and OHÂ +Â CH2I2 as well as the energy profiles at 0 and 298Â K have been determined using high-level all-electron ab initio methods. The results showed that all-electron DK-CCSD(T)/ANO-RCC approach performed very well in predicting the reactivity of iodine. The energy profiles for the I-abstraction, in contrast to the H-abstractions, had the position of the transition states below the products. The H-abstractions were strongly exothermic (â80 to â90Â kJÂ molâ1), while the I-abstractions were modestly endothermic (20-40Â kJÂ molâ1). Based on our calculations with the ANO-RCC-L(I) basis set, we recommend the following values for the heats of formation at 298Â K (in kJÂ molâ1): 218.6 (CH2I), 106.0 (CH2I2), and 298.3 (CHI2).
Related Topics
Physical Sciences and Engineering
Chemistry
Physical and Theoretical Chemistry
Authors
Florent Louis, Ivan ÄernuÅ¡ák, Sébastien Canneaux, KatarÃna MeÄiarová,