Computational investigation of the reaction of NO with imine, silanimine, and its substituted derivatives

Hui Lung Chen, Jia Jen Ho*

*此作品的通信作者

研究成果: 雜誌貢獻期刊論文同行評審

8 引文 斯高帕斯(Scopus)

摘要

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.

原文英語
頁(從 - 到)93-102
頁數10
期刊Journal of Molecular Structure: THEOCHEM
772
發行號1-3
DOIs
出版狀態已發佈 - 2006 十月 23

ASJC Scopus subject areas

  • 生物化學
  • 凝聚態物理學
  • 物理與理論化學

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