Matches in SemOpenAlex for { <https://semopenalex.org/work/W4210984795> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W4210984795 endingPage "42" @default.
- W4210984795 startingPage "31" @default.
- W4210984795 abstract "Abstract A computational study using density functional theory is reported for the coronene monomer and selected linear cata-benzocoronene oligomers. Local aromaticity was discussed and analysed using the theoretical Harmonic Oscillator Model of the Electron Delocalisation (HOMED) index and its geometric (GEO) and energetic (EN) contributions. The [n]acenes (n = 3, 7, 11 and 15) served as reference molecules. Local aromaticity of individual superbenzene rings has oscillating character. On the other hand, the highest HOMED parameters which are practically independent on the molecular lengths were found for the smallest molecules including condensed benzene rings in their structure. For the largest structure of [n]acenes (n = 15), the inner rings are less aromatic than the outer ones. Depending on the molecular length, the energy gaps between the B3LYP energy levels of the highest occupied and lowest unoccupied molecular orbitals vary from 2.71 eV to 4.04 eV for coronene series and from 0.61 eV to 3.59 eV for [n]acenes." @default.
- W4210984795 created "2022-02-13" @default.
- W4210984795 date "2018-04-01" @default.
- W4210984795 modified "2023-09-30" @default.
- W4210984795 title "Local aromaticity of linear cata-benzocoronenes and acenes: density functional study" @default.
- W4210984795 cites W1974841401 @default.
- W4210984795 cites W1976228676 @default.
- W4210984795 cites W1987387392 @default.
- W4210984795 cites W1990864685 @default.
- W4210984795 cites W1999366350 @default.
- W4210984795 cites W2009092467 @default.
- W4210984795 cites W2016606068 @default.
- W4210984795 cites W2018217082 @default.
- W4210984795 cites W2019430870 @default.
- W4210984795 cites W2023271753 @default.
- W4210984795 cites W2024689358 @default.
- W4210984795 cites W2027828281 @default.
- W4210984795 cites W2030976617 @default.
- W4210984795 cites W2036578811 @default.
- W4210984795 cites W2056967289 @default.
- W4210984795 cites W2058049143 @default.
- W4210984795 cites W2058398316 @default.
- W4210984795 cites W2062852634 @default.
- W4210984795 cites W2067011309 @default.
- W4210984795 cites W2071588921 @default.
- W4210984795 cites W2072227304 @default.
- W4210984795 cites W2081090992 @default.
- W4210984795 cites W2083905668 @default.
- W4210984795 cites W2086957099 @default.
- W4210984795 cites W2092314991 @default.
- W4210984795 cites W2092639652 @default.
- W4210984795 cites W2094642658 @default.
- W4210984795 cites W2116958682 @default.
- W4210984795 cites W2131755935 @default.
- W4210984795 cites W2150697053 @default.
- W4210984795 cites W2151426449 @default.
- W4210984795 cites W2176477177 @default.
- W4210984795 cites W2350386206 @default.
- W4210984795 cites W2750152846 @default.
- W4210984795 cites W2949714449 @default.
- W4210984795 cites W4246511509 @default.
- W4210984795 doi "https://doi.org/10.2478/acs-2018-0006" @default.
- W4210984795 hasPublicationYear "2018" @default.
- W4210984795 type Work @default.
- W4210984795 citedByCount "2" @default.
- W4210984795 countsByYear W42109847952019 @default.
- W4210984795 countsByYear W42109847952020 @default.
- W4210984795 crossrefType "journal-article" @default.
- W4210984795 hasBestOaLocation W42109847951 @default.
- W4210984795 hasConcept C147597530 @default.
- W4210984795 hasConcept C152365726 @default.
- W4210984795 hasConcept C159467904 @default.
- W4210984795 hasConcept C178790620 @default.
- W4210984795 hasConcept C185592680 @default.
- W4210984795 hasConcept C192386470 @default.
- W4210984795 hasConcept C2776662679 @default.
- W4210984795 hasConcept C2777691172 @default.
- W4210984795 hasConcept C2780378348 @default.
- W4210984795 hasConcept C32909587 @default.
- W4210984795 hasConcept C41999313 @default.
- W4210984795 hasConcept C8010536 @default.
- W4210984795 hasConceptScore W4210984795C147597530 @default.
- W4210984795 hasConceptScore W4210984795C152365726 @default.
- W4210984795 hasConceptScore W4210984795C159467904 @default.
- W4210984795 hasConceptScore W4210984795C178790620 @default.
- W4210984795 hasConceptScore W4210984795C185592680 @default.
- W4210984795 hasConceptScore W4210984795C192386470 @default.
- W4210984795 hasConceptScore W4210984795C2776662679 @default.
- W4210984795 hasConceptScore W4210984795C2777691172 @default.
- W4210984795 hasConceptScore W4210984795C2780378348 @default.
- W4210984795 hasConceptScore W4210984795C32909587 @default.
- W4210984795 hasConceptScore W4210984795C41999313 @default.
- W4210984795 hasConceptScore W4210984795C8010536 @default.
- W4210984795 hasIssue "1" @default.
- W4210984795 hasLocation W42109847951 @default.
- W4210984795 hasOpenAccess W4210984795 @default.
- W4210984795 hasPrimaryLocation W42109847951 @default.
- W4210984795 hasRelatedWork W1973362314 @default.
- W4210984795 hasRelatedWork W2012052660 @default.
- W4210984795 hasRelatedWork W2057500015 @default.
- W4210984795 hasRelatedWork W2089569872 @default.
- W4210984795 hasRelatedWork W2167902926 @default.
- W4210984795 hasRelatedWork W2785299794 @default.
- W4210984795 hasRelatedWork W2952338600 @default.
- W4210984795 hasRelatedWork W3024735421 @default.
- W4210984795 hasRelatedWork W2184290453 @default.
- W4210984795 hasRelatedWork W2188115500 @default.
- W4210984795 hasVolume "11" @default.
- W4210984795 isParatext "false" @default.
- W4210984795 isRetracted "false" @default.
- W4210984795 workType "article" @default.