Matches in SemOpenAlex for { <https://semopenalex.org/work/W2019010971> ?p ?o ?g. }
Showing items 1 to 77 of
77
with 100 items per page.
- W2019010971 endingPage "502" @default.
- W2019010971 startingPage "493" @default.
- W2019010971 abstract "Recently developed ab initio MO-MC samplings have been applied to investigate the solvation effects on the structure of the Cl−CH3Cl ion-dipole complex, which may be formed at the initial stage of the SN2 reaction in the Cl−CH3Cl(H2O)n (n=0,1,2) clusters. Simulation results at room temperature indicate that most of the configurations appeared consist of the methyl chloride and the hydrated chloride ion; CH3Cl⋯Cl−(H2O)n. The hydrated chloride ion is weakly bounded to methyl chloride and widely distributed around the molecule. The distribution of the Cl− ion covers the CH3 group of methyl chloride in the n=1 cluster, which is similar to that observed in the n=0 cluster. In the n=2 cluster, the distribution of the Cl− ion distinctly covers almost whole methyl chloride. This implies that a chance for Cl− to attack the carbon atom of the CH3 group is reduced in the n=2 cluster and the intracluster SN2 reaction may be hindered to a certain extent." @default.
- W2019010971 created "2016-06-24" @default.
- W2019010971 creator A5003748958 @default.
- W2019010971 creator A5039582262 @default.
- W2019010971 creator A5060748364 @default.
- W2019010971 date "1999-04-01" @default.
- W2019010971 modified "2023-10-16" @default.
- W2019010971 title "Structures of Cl−CH3Cl(H2O)n (n=0, 1, 2) cluster at room temperature from Monte Carlo samplings using the ab initio MO method" @default.
- W2019010971 cites W1978533643 @default.
- W2019010971 cites W1991559423 @default.
- W2019010971 cites W2021014212 @default.
- W2019010971 cites W2045509728 @default.
- W2019010971 cites W2071940095 @default.
- W2019010971 cites W3005466296 @default.
- W2019010971 doi "https://doi.org/10.1016/s0166-1280(98)00433-3" @default.
- W2019010971 hasPublicationYear "1999" @default.
- W2019010971 type Work @default.
- W2019010971 sameAs 2019010971 @default.
- W2019010971 citedByCount "3" @default.
- W2019010971 crossrefType "journal-article" @default.
- W2019010971 hasAuthorship W2019010971A5003748958 @default.
- W2019010971 hasAuthorship W2019010971A5039582262 @default.
- W2019010971 hasAuthorship W2019010971A5060748364 @default.
- W2019010971 hasConcept C145148216 @default.
- W2019010971 hasConcept C147597530 @default.
- W2019010971 hasConcept C147789679 @default.
- W2019010971 hasConcept C148093993 @default.
- W2019010971 hasConcept C164866538 @default.
- W2019010971 hasConcept C178790620 @default.
- W2019010971 hasConcept C179104552 @default.
- W2019010971 hasConcept C183971685 @default.
- W2019010971 hasConcept C185592680 @default.
- W2019010971 hasConcept C199360897 @default.
- W2019010971 hasConcept C2778695967 @default.
- W2019010971 hasConcept C2781442258 @default.
- W2019010971 hasConcept C32909587 @default.
- W2019010971 hasConcept C41008148 @default.
- W2019010971 hasConcept C71240020 @default.
- W2019010971 hasConcept C8010536 @default.
- W2019010971 hasConcept C96765332 @default.
- W2019010971 hasConceptScore W2019010971C145148216 @default.
- W2019010971 hasConceptScore W2019010971C147597530 @default.
- W2019010971 hasConceptScore W2019010971C147789679 @default.
- W2019010971 hasConceptScore W2019010971C148093993 @default.
- W2019010971 hasConceptScore W2019010971C164866538 @default.
- W2019010971 hasConceptScore W2019010971C178790620 @default.
- W2019010971 hasConceptScore W2019010971C179104552 @default.
- W2019010971 hasConceptScore W2019010971C183971685 @default.
- W2019010971 hasConceptScore W2019010971C185592680 @default.
- W2019010971 hasConceptScore W2019010971C199360897 @default.
- W2019010971 hasConceptScore W2019010971C2778695967 @default.
- W2019010971 hasConceptScore W2019010971C2781442258 @default.
- W2019010971 hasConceptScore W2019010971C32909587 @default.
- W2019010971 hasConceptScore W2019010971C41008148 @default.
- W2019010971 hasConceptScore W2019010971C71240020 @default.
- W2019010971 hasConceptScore W2019010971C8010536 @default.
- W2019010971 hasConceptScore W2019010971C96765332 @default.
- W2019010971 hasLocation W20190109711 @default.
- W2019010971 hasOpenAccess W2019010971 @default.
- W2019010971 hasPrimaryLocation W20190109711 @default.
- W2019010971 hasRelatedWork W1968082618 @default.
- W2019010971 hasRelatedWork W1973994477 @default.
- W2019010971 hasRelatedWork W1995660616 @default.
- W2019010971 hasRelatedWork W2024209204 @default.
- W2019010971 hasRelatedWork W2028637055 @default.
- W2019010971 hasRelatedWork W2052108213 @default.
- W2019010971 hasRelatedWork W2076626372 @default.
- W2019010971 hasRelatedWork W2135452736 @default.
- W2019010971 hasRelatedWork W2008729442 @default.
- W2019010971 hasRelatedWork W3022002454 @default.
- W2019010971 hasVolume "461-462" @default.
- W2019010971 isParatext "false" @default.
- W2019010971 isRetracted "false" @default.
- W2019010971 magId "2019010971" @default.
- W2019010971 workType "article" @default.