FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2950336105> ?p ?o ?g. }

• W2950336105 endingPage "755" @default.
• W2950336105 startingPage "750" @default.
• W2950336105 abstract "Atomization energies at 0 K and heats of formation at 0 and 298 K are predicted for diammoniosilane, H4Si(NH3)2, and its dehydrogenated derivates at the CCSD(T) and G3(MP2) levels. To achieve near chemical accuracy (±1 kcal/mol), three corrections were added to the complete basis set binding energies based on frozen core coupled cluster theory energies: a correction for core-valence effects, a correction for scalar relativistic effects, and a correction for first-order atomic spin−orbit effects. Vibrational zero-point energies were computed at the CCSD(T) or MP2 levels. The edge inversion barrier of silane is predicted to be 88.9 kcal/mol at 298 K at the CCSD(T) level and a substantial amount, −63.6 kcal/mol, is recovered upon complexation with 2 NH3 molecules, so that the diammoniosilane complex is only 25.6 kcal/mol at 298 K above the separated reactants SiH4 + 2NH3. The complex is a metastable species characterized by all real frequencies at the MP2/aV(T+d)Z level. We predict the heat of reaction for the sequential dehydrogenation of diammoniosilane to yield H3Si(NH2)(NH3) and H2Si(NH2)2 to be exothermic by 33.6 and 12.2 kcal/mol at 298 K at the CCSD(T) level, respectively. The cumulative dehydrogenation reaction yielding two molecules of hydrogen at 298 K is −45.8 kcal/mol at the CCSD(T) level. The sequential release of H2 from H2Si(NH2)2 consequently yielding HN═SiH(NH2) and HN═Si═NH are predicted to be largely endothermic reactions at 45.3 and 55.7 kcal/mol at the CCSD(T) level at 298 K. If the endothermic reaction for the third step and the exothermic reactions for the release of the first two H2 were coupled effectively, loss of three H2 molecules from H4Si(NH3)2 would be almost thermoneutral at 0 K." @default.
• W2950336105 created "2019-06-27" @default.
• W2950336105 creator A5036757967 @default.
• W2950336105 creator A5050752582 @default.
• W2950336105 creator A5089126712 @default.
• W2950336105 date "2009-01-05" @default.
• W2950336105 modified "2023-10-18" @default.
• W2950336105 title "Diammoniosilane: Computational Prediction of the Thermodynamic Properties of a Potential Chemical Hydrogen Storage System" @default.
• W2950336105 cites W1969634576 @default.
• W2950336105 cites W1972274919 @default.
• W2950336105 cites W1975002236 @default.
• W2950336105 cites W1976828279 @default.
• W2950336105 cites W1982823230 @default.
• W2950336105 cites W1986338607 @default.
• W2950336105 cites W1989761868 @default.
• W2950336105 cites W1993021334 @default.
• W2950336105 cites W1993077801 @default.
• W2950336105 cites W1994240164 @default.
• W2950336105 cites W1994311587 @default.
• W2950336105 cites W1997234876 @default.
• W2950336105 cites W1999536338 @default.
• W2950336105 cites W2008156583 @default.
• W2950336105 cites W2011019972 @default.
• W2950336105 cites W2012269894 @default.
• W2950336105 cites W2012458244 @default.
• W2950336105 cites W2012946985 @default.
• W2950336105 cites W2019927621 @default.
• W2950336105 cites W2020912026 @default.
• W2950336105 cites W2023271753 @default.
• W2950336105 cites W2026090322 @default.
• W2950336105 cites W2033948648 @default.
• W2950336105 cites W2036645880 @default.
• W2950336105 cites W2036763936 @default.
• W2950336105 cites W2044415114 @default.
• W2950336105 cites W2054164390 @default.
• W2950336105 cites W2057538102 @default.
• W2950336105 cites W2058777894 @default.
• W2950336105 cites W2059965809 @default.
• W2950336105 cites W2062722002 @default.
• W2950336105 cites W2062930697 @default.
• W2950336105 cites W2065599651 @default.
• W2950336105 cites W2069006374 @default.
• W2950336105 cites W2074159188 @default.
• W2950336105 cites W2077528747 @default.
• W2950336105 cites W2078146328 @default.
• W2950336105 cites W2078610892 @default.
• W2950336105 cites W2081659603 @default.
• W2950336105 cites W2084407462 @default.
• W2950336105 cites W2086456299 @default.
• W2950336105 cites W2090858802 @default.
• W2950336105 cites W2092930273 @default.
• W2950336105 cites W2094839432 @default.
• W2950336105 cites W2097149095 @default.
• W2950336105 cites W2143981217 @default.
• W2950336105 cites W2155300299 @default.
• W2950336105 cites W2163746642 @default.
• W2950336105 cites W2207680172 @default.
• W2950336105 cites W2330516930 @default.
• W2950336105 cites W2950692345 @default.
• W2950336105 cites W2953054612 @default.
• W2950336105 cites W4240035468 @default.
• W2950336105 cites W4241032724 @default.
• W2950336105 doi "https://doi.org/10.1021/jp807870w" @default.
• W2950336105 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19123851" @default.
• W2950336105 hasPublicationYear "2009" @default.
• W2950336105 type Work @default.
• W2950336105 sameAs 2950336105 @default.
• W2950336105 citedByCount "10" @default.
• W2950336105 countsByYear W29503361052012 @default.
• W2950336105 countsByYear W29503361052015 @default.
• W2950336105 countsByYear W29503361052017 @default.
• W2950336105 countsByYear W29503361052022 @default.
• W2950336105 crossrefType "journal-article" @default.
• W2950336105 hasAuthorship W2950336105A5036757967 @default.
• W2950336105 hasAuthorship W2950336105A5050752582 @default.
• W2950336105 hasAuthorship W2950336105A5089126712 @default.
• W2950336105 hasConcept C119889771 @default.
• W2950336105 hasConcept C121332964 @default.
• W2950336105 hasConcept C147368240 @default.
• W2950336105 hasConcept C147597530 @default.
• W2950336105 hasConcept C147789679 @default.
• W2950336105 hasConcept C161790260 @default.
• W2950336105 hasConcept C168900304 @default.
• W2950336105 hasConcept C178790620 @default.
• W2950336105 hasConcept C185592680 @default.
• W2950336105 hasConcept C19637589 @default.
• W2950336105 hasConcept C2776640939 @default.
• W2950336105 hasConcept C2780263894 @default.
• W2950336105 hasConcept C2781442258 @default.
• W2950336105 hasConcept C32909587 @default.
• W2950336105 hasConcept C512968161 @default.
• W2950336105 hasConcept C55493867 @default.
• W2950336105 hasConcept C65956243 @default.
• W2950336105 hasConcept C89464430 @default.
• W2950336105 hasConcept C97355855 @default.
• W2950336105 hasConceptScore W2950336105C119889771 @default.
• W2950336105 hasConceptScore W2950336105C121332964 @default.
• W2950336105 hasConceptScore W2950336105C147368240 @default.

• next