| Abstract
| - The mechanisms of the reaction of H2XN (X = C, Si) with NO were studied at the level CCSD(T)/aug-cc-PVTZ//B3LYP/6-31++G(d,p). The results indicate that there are two most favorable reaction pathways inthe reaction H2CN + NO that have similar energy barriers; these two pathways lead to the formation of HCN+ HNO (P1) and H2CO + N2 (P3), with the calculated barriers 11.1 and 10.2 kcal/mol, respectively, withrespect to the reactants (H2CN + NO). In the reaction H2SiN + NO the difference of the barriers in these twoanalogous pathways becomes large, and the preferable pathway shifts to the production of H2SiO + N2 (P3s),which has no barrier with respect to the reactants (H2SiN + NO). A direct reduction of NO into a stable andnontoxic nitrogen molecule with no energy input becomes possible. As a consequence, H2SiN might be aneffective reagent to convert the reactive and toxic NO into a benign gas N2 in several NO-producing combustionsystems. We offer a possible explanation of the differences between H2CN and H2SiN toward NO as well asthe calculated potential energies for these reactions.
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