Matches in SemOpenAlex for { <https://semopenalex.org/work/W2037288323> ?p ?o ?g. }
- W2037288323 endingPage "102" @default.
- W2037288323 startingPage "93" @default.
- W2037288323 abstract "Abstract The reaction mechanisms of HN 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 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 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 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." @default.
- W2037288323 created "2016-06-24" @default.
- W2037288323 creator A5047213896 @default.
- W2037288323 creator A5081815824 @default.
- W2037288323 date "2006-10-01" @default.
- W2037288323 modified "2023-09-25" @default.
- W2037288323 title "Computational investigation of the reaction of NO with imine, silanimine, and its substituted derivatives" @default.
- W2037288323 cites W104305982 @default.
- W2037288323 cites W1512538844 @default.
- W2037288323 cites W1968239697 @default.
- W2037288323 cites W1970549136 @default.
- W2037288323 cites W1971668086 @default.
- W2037288323 cites W1983369689 @default.
- W2037288323 cites W1983663724 @default.
- W2037288323 cites W1983782333 @default.
- W2037288323 cites W1985995995 @default.
- W2037288323 cites W1991363728 @default.
- W2037288323 cites W1993482433 @default.
- W2037288323 cites W1997785740 @default.
- W2037288323 cites W2003044319 @default.
- W2037288323 cites W2009855764 @default.
- W2037288323 cites W2012751273 @default.
- W2037288323 cites W2013476166 @default.
- W2037288323 cites W2014057893 @default.
- W2037288323 cites W2014767176 @default.
- W2037288323 cites W2023271753 @default.
- W2037288323 cites W2026473334 @default.
- W2037288323 cites W2029433371 @default.
- W2037288323 cites W2031856796 @default.
- W2037288323 cites W2032289703 @default.
- W2037288323 cites W2035337015 @default.
- W2037288323 cites W2036440317 @default.
- W2037288323 cites W2036664952 @default.
- W2037288323 cites W2046935367 @default.
- W2037288323 cites W2047149647 @default.
- W2037288323 cites W2047414268 @default.
- W2037288323 cites W2049806520 @default.
- W2037288323 cites W2050490951 @default.
- W2037288323 cites W2051327641 @default.
- W2037288323 cites W2056132097 @default.
- W2037288323 cites W2056696624 @default.
- W2037288323 cites W2068693914 @default.
- W2037288323 cites W2069613934 @default.
- W2037288323 cites W2075890538 @default.
- W2037288323 cites W2081724743 @default.
- W2037288323 cites W2088735891 @default.
- W2037288323 cites W2090172198 @default.
- W2037288323 cites W2092989271 @default.
- W2037288323 cites W2093792786 @default.
- W2037288323 cites W2096747030 @default.
- W2037288323 cites W2104793791 @default.
- W2037288323 cites W2143981217 @default.
- W2037288323 cites W2232947517 @default.
- W2037288323 cites W2952865728 @default.
- W2037288323 cites W2952918749 @default.
- W2037288323 cites W3031421029 @default.
- W2037288323 cites W30746028 @default.
- W2037288323 cites W3094029891 @default.
- W2037288323 doi "https://doi.org/10.1016/j.theochem.2006.06.022" @default.
- W2037288323 hasPublicationYear "2006" @default.
- W2037288323 type Work @default.
- W2037288323 sameAs 2037288323 @default.
- W2037288323 citedByCount "7" @default.
- W2037288323 countsByYear W20372883232012 @default.
- W2037288323 countsByYear W20372883232017 @default.
- W2037288323 crossrefType "journal-article" @default.
- W2037288323 hasAuthorship W2037288323A5047213896 @default.
- W2037288323 hasAuthorship W2037288323A5081815824 @default.
- W2037288323 hasConcept C147597530 @default.
- W2037288323 hasConcept C161790260 @default.
- W2037288323 hasConcept C178790620 @default.
- W2037288323 hasConcept C185592680 @default.
- W2037288323 hasConcept C21951064 @default.
- W2037288323 hasConcept C2776573223 @default.
- W2037288323 hasConcept C41008148 @default.
- W2037288323 hasConceptScore W2037288323C147597530 @default.
- W2037288323 hasConceptScore W2037288323C161790260 @default.
- W2037288323 hasConceptScore W2037288323C178790620 @default.
- W2037288323 hasConceptScore W2037288323C185592680 @default.
- W2037288323 hasConceptScore W2037288323C21951064 @default.
- W2037288323 hasConceptScore W2037288323C2776573223 @default.
- W2037288323 hasConceptScore W2037288323C41008148 @default.
- W2037288323 hasIssue "1-3" @default.
- W2037288323 hasLocation W20372883231 @default.
- W2037288323 hasOpenAccess W2037288323 @default.
- W2037288323 hasPrimaryLocation W20372883231 @default.
- W2037288323 hasRelatedWork W2026575664 @default.
- W2037288323 hasRelatedWork W2095522798 @default.
- W2037288323 hasRelatedWork W2112176562 @default.
- W2037288323 hasRelatedWork W2748952813 @default.
- W2037288323 hasRelatedWork W2899084033 @default.
- W2037288323 hasRelatedWork W2933716871 @default.
- W2037288323 hasRelatedWork W2949874406 @default.
- W2037288323 hasRelatedWork W2951411248 @default.
- W2037288323 hasRelatedWork W2951932282 @default.
- W2037288323 hasRelatedWork W2953125826 @default.
- W2037288323 hasVolume "772" @default.
- W2037288323 isParatext "false" @default.