Abstract
The reaction mechanisms of HN{double bond, long}XH2 (X = C, Si) + NO were studied at the QCISD(T)/6-311++G(d,p)//B3LYP/6-311++G(d,p) level. The result indicated that the most favorable pathway of HN{double bond, long}CH2 + NO would lead to the formation of CH2N2 + OH with the calculated barrier of 44.41 kcal/mol, while in the reaction of HN{double bond, long}SiH2 + NO the most preferable pathway shifted to the production of H2SiOH + N2, a direct reduction of NO into a stable and nontoxic nitrogen molecule. The barrier of rate-determining step was calculated to be 18.90 kcal/mol, and it could be further decreased to 14.42 kcal/mol in the N-methyl substituted silanimine (CH3N{double bond, long}SiH2). It could be advantageous if it would act as a reactant in converting the reactive and toxic NO into a harmless N2 gas in several NO-producing combustion systems. The possible explanation to the differences between imine and silanimine toward the reaction with NO was provided.
Original language | English |
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Pages (from-to) | 93-102 |
Number of pages | 10 |
Journal | Journal of Molecular Structure: THEOCHEM |
Volume | 772 |
Issue number | 1-3 |
DOIs | |
Publication status | Published - 2006 Oct 23 |
Keywords
- Ab initio
- Donor-acceptor
- Imine
- NO
- Silanimine
ASJC Scopus subject areas
- Biochemistry
- Condensed Matter Physics
- Physical and Theoretical Chemistry