Matches in SemOpenAlex for { <https://semopenalex.org/work/W1994382016> ?p ?o ?g. }
Showing items 1 to 67 of
67
with 100 items per page.
- W1994382016 abstract "Abstract In this investigation, reaction channels of weakly bound complexes CO2⋯HF, CO2⋯HF⋯H2O, CO2⋯HF⋯NH3, CO2⋯HF⋯CH3OH, CO2⋯HF⋯NH2CH3, CO2⋯HF⋯NH(CH3)2 and CO2⋯HF⋯N(CH3)3 systems were studied at the B3LYP/6-311++G(3df,2pd) level. The conformers of syn-fluoroformic acid or syn-fluoroformic acid plus a third molecule (H2O, NH3, CH3OH, NH2CH3, NH(CH3)2 or N(CH3)3) were found to be more stable than the conformers of the related anti-fluoroformic acid or anti-fluoroformic acid plus a third molecule (H2O, NH3, CH3OH, NH2CH3, NH(CH3)2 or N(CH3)3). However, the weakly bound complexes were found to be more stable than either the related syn- and anti- type fluoroformic acid or the acid plus third molecule (H2O, NH3, CH3OH, NH2CH3, NH(CH3)2 or N(CH3)3) conformers. They decomposed into CO2+HF, CO2+H3OF, CO2+NH4F, CO2+(CH3)OH2F, CO2+NH3(CH3)F, CO2+NH2(CH3)2F, or CO2+NH(CH3)3F combined molecular systems. The weakly bound complexes have seven reaction channels, each of which includes weakly bound complexes and their related systems. Moreover, each reaction channel includes two transition state structures. The transition state between the weakly bound complex and anti-fluoroformic acid type structure (T13) is significantly higher than that of internal rotation (T23) between the syn- and anti-FCO2H (or FCO2H⋯H2O, FCO2H⋯NH3, FCO2H⋯CH3OH, FCO2H⋯NH2CH3, FCO2H⋯NH(CH3)2, or FCO2H⋯N(CH3)3) structures. However, adding the third molecule H2O, NH3, CH3OH, NH2CH3, NH(CH3)2 or N(CH3)3 can significantly reduce the activation energy of T13. The catalytic strengths of the third molecules are predicted to follow the order H2O" @default.
- W1994382016 created "2016-06-24" @default.
- W1994382016 creator A5004568784 @default.
- W1994382016 creator A5029538303 @default.
- W1994382016 creator A5064548129 @default.
- W1994382016 date "2006-02-01" @default.
- W1994382016 modified "2023-09-25" @default.
- W1994382016 title "The catalytic effects of various third molecules on reaction channels of weakly bound complex CO2⋯HF systems in the vapor phase" @default.
- W1994382016 cites W1972588575 @default.
- W1994382016 cites W1974299650 @default.
- W1994382016 cites W1975755749 @default.
- W1994382016 cites W1992906396 @default.
- W1994382016 cites W1997340274 @default.
- W1994382016 cites W2006210419 @default.
- W1994382016 cites W2010380627 @default.
- W1994382016 cites W2013198087 @default.
- W1994382016 cites W2021521684 @default.
- W1994382016 cites W2023271753 @default.
- W1994382016 cites W2023368816 @default.
- W1994382016 cites W2034687002 @default.
- W1994382016 cites W2036337993 @default.
- W1994382016 cites W2051428280 @default.
- W1994382016 cites W2057815662 @default.
- W1994382016 cites W2068285919 @default.
- W1994382016 cites W2086505034 @default.
- W1994382016 cites W2093249600 @default.
- W1994382016 cites W2143981217 @default.
- W1994382016 doi "https://doi.org/10.1016/j.theochem.2005.11.032" @default.
- W1994382016 hasPublicationYear "2006" @default.
- W1994382016 type Work @default.
- W1994382016 sameAs 1994382016 @default.
- W1994382016 citedByCount "0" @default.
- W1994382016 crossrefType "journal-article" @default.
- W1994382016 hasAuthorship W1994382016A5004568784 @default.
- W1994382016 hasAuthorship W1994382016A5029538303 @default.
- W1994382016 hasAuthorship W1994382016A5064548129 @default.
- W1994382016 hasConcept C161790260 @default.
- W1994382016 hasConcept C178790620 @default.
- W1994382016 hasConcept C185592680 @default.
- W1994382016 hasConcept C18705241 @default.
- W1994382016 hasConcept C32909587 @default.
- W1994382016 hasConcept C71240020 @default.
- W1994382016 hasConcept C8010536 @default.
- W1994382016 hasConceptScore W1994382016C161790260 @default.
- W1994382016 hasConceptScore W1994382016C178790620 @default.
- W1994382016 hasConceptScore W1994382016C185592680 @default.
- W1994382016 hasConceptScore W1994382016C18705241 @default.
- W1994382016 hasConceptScore W1994382016C32909587 @default.
- W1994382016 hasConceptScore W1994382016C71240020 @default.
- W1994382016 hasConceptScore W1994382016C8010536 @default.
- W1994382016 hasLocation W19943820161 @default.
- W1994382016 hasOpenAccess W1994382016 @default.
- W1994382016 hasPrimaryLocation W19943820161 @default.
- W1994382016 hasRelatedWork W1601721998 @default.
- W1994382016 hasRelatedWork W1966443941 @default.
- W1994382016 hasRelatedWork W1975275155 @default.
- W1994382016 hasRelatedWork W2071706141 @default.
- W1994382016 hasRelatedWork W2103664110 @default.
- W1994382016 hasRelatedWork W2330254493 @default.
- W1994382016 hasRelatedWork W2343963690 @default.
- W1994382016 hasRelatedWork W2522207672 @default.
- W1994382016 hasRelatedWork W3199180431 @default.
- W1994382016 hasRelatedWork W999468218 @default.
- W1994382016 isParatext "false" @default.
- W1994382016 isRetracted "false" @default.
- W1994382016 magId "1994382016" @default.
- W1994382016 workType "article" @default.