Matches in SemOpenAlex for { <https://semopenalex.org/work/W2952051256> ?p ?o ?g. }
Showing items 1 to 100 of
100
with 100 items per page.
- W2952051256 endingPage "5929" @default.
- W2952051256 startingPage "5921" @default.
- W2952051256 abstract "High levels of ab initio (MP2, CASSCF, CASPT2N) and density functional (Becke3LYP) theory have been used to assess the homoaromatic character of some strained semibullvalenes. Based on geometric, energetic, and magnetic criteria (magnetic susceptibility exaltations and the nucleus independent chemical shifts, NICS), Cs semibullvalene itself is not aromatic, but the C2v transition state for its Cope rearrangement is highly bishomoaromatic. Appropriate annelations destabilize the Cs geometries, and the bishomoaromatic structures are the only minima for several semibullvalenes: 1,5-methano; 2,8:4,6-bisethano and -bismethano; and 2,8-monoethano. In contrast, the 4,6-ethanosemibullvalene is predicted to be localized and not homoaromatic. Inclusion of dynamic electron correlation is very important for computing the geometries and relative energies of the delocalized structures. To aid experimental investigations, the UV and 13C NMR spectra of some of the semibullvalenes have been predicted. Long-wavelength UV ..." @default.
- W2952051256 created "2019-06-27" @default.
- W2952051256 creator A5007886088 @default.
- W2952051256 creator A5011835456 @default.
- W2952051256 creator A5011950355 @default.
- W2952051256 creator A5039142247 @default.
- W2952051256 creator A5075144032 @default.
- W2952051256 creator A5087368338 @default.
- W2952051256 date "1997-06-01" @default.
- W2952051256 modified "2023-10-16" @default.
- W2952051256 title "Annelated Semibullvalenes: A Theoretical Study of How They “Cope” with Strain" @default.
- W2952051256 cites W1965246379 @default.
- W2952051256 cites W1966554361 @default.
- W2952051256 cites W1972151624 @default.
- W2952051256 cites W1972774012 @default.
- W2952051256 cites W1978384853 @default.
- W2952051256 cites W1982419437 @default.
- W2952051256 cites W1984065733 @default.
- W2952051256 cites W1988661975 @default.
- W2952051256 cites W1991662409 @default.
- W2952051256 cites W2002160368 @default.
- W2952051256 cites W2003189342 @default.
- W2952051256 cites W2012458244 @default.
- W2952051256 cites W2035988586 @default.
- W2952051256 cites W2038927950 @default.
- W2952051256 cites W2044620700 @default.
- W2952051256 cites W2046010775 @default.
- W2952051256 cites W2053270747 @default.
- W2952051256 cites W2055027043 @default.
- W2952051256 cites W2066840602 @default.
- W2952051256 cites W2068420342 @default.
- W2952051256 cites W2070005238 @default.
- W2952051256 cites W2071494337 @default.
- W2952051256 cites W2073483810 @default.
- W2952051256 cites W2075989515 @default.
- W2952051256 cites W2076993648 @default.
- W2952051256 cites W2079540639 @default.
- W2952051256 cites W2095412714 @default.
- W2952051256 cites W2106478879 @default.
- W2952051256 cites W2139922736 @default.
- W2952051256 cites W2164676101 @default.
- W2952051256 cites W2313108939 @default.
- W2952051256 cites W2318722013 @default.
- W2952051256 cites W2763285083 @default.
- W2952051256 cites W2949948500 @default.
- W2952051256 cites W2951935250 @default.
- W2952051256 cites W2952914620 @default.
- W2952051256 cites W3005250992 @default.
- W2952051256 doi "https://doi.org/10.1021/ja963165+" @default.
- W2952051256 hasPublicationYear "1997" @default.
- W2952051256 type Work @default.
- W2952051256 sameAs 2952051256 @default.
- W2952051256 citedByCount "104" @default.
- W2952051256 countsByYear W29520512562012 @default.
- W2952051256 countsByYear W29520512562013 @default.
- W2952051256 countsByYear W29520512562014 @default.
- W2952051256 countsByYear W29520512562015 @default.
- W2952051256 countsByYear W29520512562016 @default.
- W2952051256 countsByYear W29520512562017 @default.
- W2952051256 countsByYear W29520512562020 @default.
- W2952051256 countsByYear W29520512562022 @default.
- W2952051256 countsByYear W29520512562023 @default.
- W2952051256 crossrefType "journal-article" @default.
- W2952051256 hasAuthorship W2952051256A5007886088 @default.
- W2952051256 hasAuthorship W2952051256A5011835456 @default.
- W2952051256 hasAuthorship W2952051256A5011950355 @default.
- W2952051256 hasAuthorship W2952051256A5039142247 @default.
- W2952051256 hasAuthorship W2952051256A5075144032 @default.
- W2952051256 hasAuthorship W2952051256A5087368338 @default.
- W2952051256 hasConcept C147597530 @default.
- W2952051256 hasConcept C185592680 @default.
- W2952051256 hasConcept C1862650 @default.
- W2952051256 hasConcept C2778022156 @default.
- W2952051256 hasConcept C71924100 @default.
- W2952051256 hasConceptScore W2952051256C147597530 @default.
- W2952051256 hasConceptScore W2952051256C185592680 @default.
- W2952051256 hasConceptScore W2952051256C1862650 @default.
- W2952051256 hasConceptScore W2952051256C2778022156 @default.
- W2952051256 hasConceptScore W2952051256C71924100 @default.
- W2952051256 hasIssue "25" @default.
- W2952051256 hasLocation W29520512561 @default.
- W2952051256 hasOpenAccess W2952051256 @default.
- W2952051256 hasPrimaryLocation W29520512561 @default.
- W2952051256 hasRelatedWork W1531601525 @default.
- W2952051256 hasRelatedWork W2319480705 @default.
- W2952051256 hasRelatedWork W2384464875 @default.
- W2952051256 hasRelatedWork W2606230654 @default.
- W2952051256 hasRelatedWork W2607424097 @default.
- W2952051256 hasRelatedWork W2748952813 @default.
- W2952051256 hasRelatedWork W2899084033 @default.
- W2952051256 hasRelatedWork W2948807893 @default.
- W2952051256 hasRelatedWork W4387497383 @default.
- W2952051256 hasRelatedWork W2778153218 @default.
- W2952051256 hasVolume "119" @default.
- W2952051256 isParatext "false" @default.
- W2952051256 isRetracted "false" @default.
- W2952051256 magId "2952051256" @default.
- W2952051256 workType "article" @default.