Matches in SemOpenAlex for { <https://semopenalex.org/work/W1989294324> ?p ?o ?g. }
Showing items 1 to 87 of
87
with 100 items per page.
- W1989294324 endingPage "241" @default.
- W1989294324 startingPage "233" @default.
- W1989294324 abstract "Ab initio calculations were performed for special points of the minimal energy pathways (MEP) of the nucleophilic addition reactions of the isolated H− anion, LiH molecule and Li+/H− ion pair to acetylene (A) and methylacetylene (MA) molecules, proceeding in accordance (M) and against (aM) the Markovnikov's rule. All structural parameters were optimized using the restricted Hartree–Fock (RHF) method. For the addition of H−, the 6-31++G∗ basis set was used and for the reactions of LiH and Li+/H− the 6-31G∗ basis set with the subsequent recalculation of single point energies, taking into account of electron correlation energy by means of the second-order Möller–Plesset perturbation theory at the MP2/6-31++G∗∗ level. The results of calculations demonstrate, that the energy characteristics of both M- and aM-additions with H− do not differ sufficiently (0.1–1.2 kcal/mol for the activation energies (ΔEa) and the reaction heats (ΔQ)). The substitution of the H atom by the CH3 group in A molecule results in practically the same values of ΔQ and ΔEa. On the contrary, for the LiH molecule and Li+/H− ionic pair, the M-addition is favorable (charge control). It is found that the presence of electrophile decreases the activation energy by 3–5 kcal/mol as compared with the addition of the isolated hydride ion H−." @default.
- W1989294324 created "2016-06-24" @default.
- W1989294324 creator A5022849518 @default.
- W1989294324 creator A5042366459 @default.
- W1989294324 creator A5045460439 @default.
- W1989294324 creator A5053358976 @default.
- W1989294324 creator A5083683563 @default.
- W1989294324 date "1999-11-01" @default.
- W1989294324 modified "2023-10-16" @default.
- W1989294324 title "Ab initio calculations of minimum-energy pathways of the nucleophilic addition of the H− anion, LiH molecule and Li+/H− ion pair to acetylene and methylacetylene" @default.
- W1989294324 cites W2001601381 @default.
- W1989294324 cites W2022950330 @default.
- W1989294324 cites W2071600773 @default.
- W1989294324 cites W2071841889 @default.
- W1989294324 cites W2082263198 @default.
- W1989294324 cites W2137760267 @default.
- W1989294324 cites W2153712205 @default.
- W1989294324 cites W3004841634 @default.
- W1989294324 cites W3004864677 @default.
- W1989294324 doi "https://doi.org/10.1016/s0166-1280(99)00102-5" @default.
- W1989294324 hasPublicationYear "1999" @default.
- W1989294324 type Work @default.
- W1989294324 sameAs 1989294324 @default.
- W1989294324 citedByCount "7" @default.
- W1989294324 countsByYear W19892943242014 @default.
- W1989294324 countsByYear W19892943242016 @default.
- W1989294324 countsByYear W19892943242018 @default.
- W1989294324 countsByYear W19892943242019 @default.
- W1989294324 crossrefType "journal-article" @default.
- W1989294324 hasAuthorship W1989294324A5022849518 @default.
- W1989294324 hasAuthorship W1989294324A5042366459 @default.
- W1989294324 hasAuthorship W1989294324A5045460439 @default.
- W1989294324 hasAuthorship W1989294324A5053358976 @default.
- W1989294324 hasAuthorship W1989294324A5083683563 @default.
- W1989294324 hasConcept C139358910 @default.
- W1989294324 hasConcept C145148216 @default.
- W1989294324 hasConcept C147597530 @default.
- W1989294324 hasConcept C161790260 @default.
- W1989294324 hasConcept C178790620 @default.
- W1989294324 hasConcept C178907741 @default.
- W1989294324 hasConcept C183971685 @default.
- W1989294324 hasConcept C185592680 @default.
- W1989294324 hasConcept C2182769 @default.
- W1989294324 hasConcept C2777517455 @default.
- W1989294324 hasConcept C2777961443 @default.
- W1989294324 hasConcept C2781442258 @default.
- W1989294324 hasConcept C32909587 @default.
- W1989294324 hasConcept C50027330 @default.
- W1989294324 hasConcept C512968161 @default.
- W1989294324 hasConcept C65956243 @default.
- W1989294324 hasConceptScore W1989294324C139358910 @default.
- W1989294324 hasConceptScore W1989294324C145148216 @default.
- W1989294324 hasConceptScore W1989294324C147597530 @default.
- W1989294324 hasConceptScore W1989294324C161790260 @default.
- W1989294324 hasConceptScore W1989294324C178790620 @default.
- W1989294324 hasConceptScore W1989294324C178907741 @default.
- W1989294324 hasConceptScore W1989294324C183971685 @default.
- W1989294324 hasConceptScore W1989294324C185592680 @default.
- W1989294324 hasConceptScore W1989294324C2182769 @default.
- W1989294324 hasConceptScore W1989294324C2777517455 @default.
- W1989294324 hasConceptScore W1989294324C2777961443 @default.
- W1989294324 hasConceptScore W1989294324C2781442258 @default.
- W1989294324 hasConceptScore W1989294324C32909587 @default.
- W1989294324 hasConceptScore W1989294324C50027330 @default.
- W1989294324 hasConceptScore W1989294324C512968161 @default.
- W1989294324 hasConceptScore W1989294324C65956243 @default.
- W1989294324 hasIssue "1-3" @default.
- W1989294324 hasLocation W19892943241 @default.
- W1989294324 hasOpenAccess W1989294324 @default.
- W1989294324 hasPrimaryLocation W19892943241 @default.
- W1989294324 hasRelatedWork W148742116 @default.
- W1989294324 hasRelatedWork W1979763076 @default.
- W1989294324 hasRelatedWork W2011440504 @default.
- W1989294324 hasRelatedWork W2018579732 @default.
- W1989294324 hasRelatedWork W2052462103 @default.
- W1989294324 hasRelatedWork W2083597126 @default.
- W1989294324 hasRelatedWork W2089403758 @default.
- W1989294324 hasRelatedWork W2091967089 @default.
- W1989294324 hasRelatedWork W2952448881 @default.
- W1989294324 hasRelatedWork W4238737409 @default.
- W1989294324 hasVolume "490" @default.
- W1989294324 isParatext "false" @default.
- W1989294324 isRetracted "false" @default.
- W1989294324 magId "1989294324" @default.
- W1989294324 workType "article" @default.